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MMsINC code: MMs00366058

Type: Neutral
Formula: C₁₃H₁₇ClN₂O

SMILES:

Clc1ccc(NC(=O)CCN2CCCC2)cc1

InChI:

InChI=1/C13H17ClN2O/c14-11-3-5-12(6-4-11)15-13(17)7-10-16-8-1-2-9-16/h3-6H,1-2,7-10H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3196 kcal/mol

Physical Properties
Molecular Weight: 252.745 g/mol	logS: -2.65345	SlogP: 2.7644	Reactive groups: 0

Topological Properties
Globularity: 0.026772	Sterimol/B1: 2.9005	Sterimol/B2: 2.95449	Sterimol/B3: 3.14854
Sterimol/B4: 4.82886	Sterimol/L: 16.7965

Surface and Volume Properties
Accessible surface: 499.152	Positive charged surface: 319.324	Negative charged surface: 179.829	Volume: 244.875
Hydrophobic surface: 453.726	Hydrophilic surface: 45.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00366059
ASINEX-ZINC04725025