ID: ALA2107076

Max Phase: Phase

Molecular Formula: C12H22N2O

Molecular Weight: 210.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(C(=O)C2CCCCC2)CC1

Standard InChI:  InChI=1S/C12H22N2O/c1-13-7-9-14(10-8-13)12(15)11-5-3-2-4-6-11/h11H,2-10H2,1H3

Standard InChI Key:  FRSIMZWJVMLPAI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 210.32

Molecular Weight (Monoisotopic): 210.1732

AlogP: 1.34

#Rotatable Bonds: 1

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.93

CX LogP: 1.38

CX LogD: 1.25

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.65

Np Likeness Score: -1.26

References

1. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

2. PubChem BioAssay data set, 

3. McCall JW, Ziegler JB..  (1977)  Antifilarial agents. 1,2-Cyclobutanediamines as analogues of diethylcarbamazine. Status of structure-activity relationships among diethylcarbamazine analogues.,  20  (10): [PMID:903919] [10.1021/jm00220a020]

4. PubChem BioAssay data set, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names