MMsINC Database Search


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MMsINC code: MMs00115948

Type: Neutral
Formula: C₁₃H₁₇ClN₂O

SMILES:

Clc1ccc(nc1)NC(=O)CCC1CCCC1

InChI:

InChI=1/C13H17ClN2O/c14-11-6-7-12(15-9-11)16-13(17)8-5-10-3-1-2-4-10/h6-7,9-10H,1-5,8H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2821 kcal/mol

Physical Properties
Molecular Weight: 252.745 g/mol	logS: -4.05757	SlogP: 3.6439	Reactive groups: 0

Topological Properties
Globularity: 0.036113	Sterimol/B1: 3.08767	Sterimol/B2: 3.15011	Sterimol/B3: 3.20851
Sterimol/B4: 4.68126	Sterimol/L: 16.7913

Surface and Volume Properties
Accessible surface: 492.719	Positive charged surface: 326.398	Negative charged surface: 166.32	Volume: 244.625
Hydrophobic surface: 434.024	Hydrophilic surface: 58.695

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: no related molecules available.