MMsINC Database Search


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MMsINC code: MMs02075053

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cc2CCC(=O)N3CCc(c1)c23

InChI:

InChI=1/C19H17ClN2O2/c20-15-4-1-12(2-5-15)9-17(23)21-16-10-13-3-6-18(24)22-8-7-14(11-16)19(13)22/h1-2,4-5,10-11H,3,6-9H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3722 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -4.49639	SlogP: 3.35641	Reactive groups: 0

Topological Properties
Globularity: 0.0515636	Sterimol/B1: 2.4669	Sterimol/B2: 4.13821	Sterimol/B3: 4.72265
Sterimol/B4: 4.9751	Sterimol/L: 17.7061

Surface and Volume Properties
Accessible surface: 586.623	Positive charged surface: 349.81	Negative charged surface: 236.813	Volume: 312.625
Hydrophobic surface: 503.564	Hydrophilic surface: 83.059

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.