MMsINC Database Search


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MMsINC code: MMs03833258

Type: Neutral
Formula: C₂₃H₂₀ClNO₂

SMILES:

Clc1ccccc1\C=C(\C(=O)NCc1ccc(OC)cc1)/c1ccccc1

InChI:

InChI=1/C23H20ClNO2/c1-27-20-13-11-17(12-14-20)16-25-23(26)21(18-7-3-2-4-8-18)15-19-9-5-6-10-22(19)24/h2-15H,16H2,1H3,(H,25,26)/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.52 kcal/mol

Physical Properties
Molecular Weight: 377.871 g/mol	logS: -6.36689	SlogP: 5.472	Reactive groups: 0

Topological Properties
Globularity: 0.09834	Sterimol/B1: 2.96093	Sterimol/B2: 4.24995	Sterimol/B3: 4.98204
Sterimol/B4: 7.87292	Sterimol/L: 17.8318

Surface and Volume Properties
Accessible surface: 662.769	Positive charged surface: 383.844	Negative charged surface: 278.925	Volume: 369
Hydrophobic surface: 632.143	Hydrophilic surface: 30.626

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.