MMsINC Database Search


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MMsINC code: MMs00670789

Type: Neutral
Formula: C₂₂H₁₈ClNO₂

SMILES:

Clc1ccc(NC(=O)\C(=C\c2ccc(OC)cc2)\c2ccccc2)cc1

InChI:

InChI=1/C22H18ClNO2/c1-26-20-13-7-16(8-14-20)15-21(17-5-3-2-4-6-17)22(25)24-19-11-9-18(23)10-12-19/h2-15H,1H3,(H,24,25)/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.195 kcal/mol

Physical Properties
Molecular Weight: 363.844 g/mol	logS: -6.42285	SlogP: 5.5279	Reactive groups: 0

Topological Properties
Globularity: 0.0627656	Sterimol/B1: 2.50764	Sterimol/B2: 4.66883	Sterimol/B3: 4.75418
Sterimol/B4: 5.65051	Sterimol/L: 19.5349

Surface and Volume Properties
Accessible surface: 624.919	Positive charged surface: 346.977	Negative charged surface: 277.942	Volume: 348.125
Hydrophobic surface: 583.808	Hydrophilic surface: 41.111

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.