MMsINC Database Search


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MMsINC code: MMs00722630

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂

SMILES:

Clc1ccccc1OCc1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C20H17ClN2O2/c21-18-5-1-2-6-19(18)25-14-15-7-9-17(10-8-15)20(24)23-13-16-4-3-11-22-12-16/h1-12H,13-14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7155 kcal/mol

Physical Properties
Molecular Weight: 352.821 g/mol	logS: -4.59334	SlogP: 4.7768	Reactive groups: 0

Topological Properties
Globularity: 0.0477741	Sterimol/B1: 2.41899	Sterimol/B2: 3.95821	Sterimol/B3: 5.25015
Sterimol/B4: 5.83366	Sterimol/L: 19.5091

Surface and Volume Properties
Accessible surface: 636.833	Positive charged surface: 354.81	Negative charged surface: 282.024	Volume: 330.625
Hydrophobic surface: 568.294	Hydrophilic surface: 68.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.