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MMsINC code: MMs02020882

Type: Neutral
Formula: C₂₀H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)NCc1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C20H19ClN2O/c21-15-8-6-14(7-9-15)20(24)22-12-13-5-10-19-17(11-13)16-3-1-2-4-18(16)23-19/h5-11,23H,1-4,12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0836 kcal/mol

Physical Properties
Molecular Weight: 338.838 g/mol	logS: -5.41191	SlogP: 4.89644	Reactive groups: 0

Topological Properties
Globularity: 0.0806512	Sterimol/B1: 3.01205	Sterimol/B2: 4.44088	Sterimol/B3: 4.7516
Sterimol/B4: 5.08127	Sterimol/L: 17.8642

Surface and Volume Properties
Accessible surface: 609.19	Positive charged surface: 352.651	Negative charged surface: 250.05	Volume: 323.625
Hydrophobic surface: 535.421	Hydrophilic surface: 73.769

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.