MMsINC Database Search


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MMsINC code: MMs00149199

Type: Neutral
Formula: C₂₁H₁₈ClNO₂

SMILES:

Clc1ccc(OCc2ccc(cc2)C(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C21H18ClNO2/c22-19-10-12-20(13-11-19)25-15-17-6-8-18(9-7-17)21(24)23-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.709 kcal/mol

Physical Properties
Molecular Weight: 351.833 g/mol	logS: -5.85148	SlogP: 5.3818	Reactive groups: 0

Topological Properties
Globularity: 0.0478898	Sterimol/B1: 2.3287	Sterimol/B2: 3.42153	Sterimol/B3: 4.19718
Sterimol/B4: 6.97265	Sterimol/L: 20.7303

Surface and Volume Properties
Accessible surface: 646.838	Positive charged surface: 324.685	Negative charged surface: 322.153	Volume: 338.875
Hydrophobic surface: 591.403	Hydrophilic surface: 55.435

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.