MMsINC Database Search


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MMsINC code: MMs00707973

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1ccccc1CNC(=O)C(=O)Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C18H19ClN2O2/c1-11-8-12(2)16(13(3)9-11)21-18(23)17(22)20-10-14-6-4-5-7-15(14)19/h4-9H,10H2,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5569 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -5.05659	SlogP: 3.78656	Reactive groups: 0

Topological Properties
Globularity: 0.0595316	Sterimol/B1: 2.6166	Sterimol/B2: 3.25096	Sterimol/B3: 4.90864
Sterimol/B4: 5.81241	Sterimol/L: 17.5844

Surface and Volume Properties
Accessible surface: 591.299	Positive charged surface: 324.726	Negative charged surface: 266.573	Volume: 315
Hydrophobic surface: 511.119	Hydrophilic surface: 80.18

Pharmacophoric Properties
Hydrogen bond donors: 2	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.