MMsINC Database Search


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MMsINC code: MMs02569096

Type: Tautomer
Formula: C₂₂H₁₆ClNO

SMILES:

Clc1ccc(cc1)C=1Oc2c(cccc2)/C(=N\Cc2ccccc2)/C=1

InChI:

InChI=1/C22H16ClNO/c23-18-12-10-17(11-13-18)22-14-20(19-8-4-5-9-21(19)25-22)24-15-16-6-2-1-3-7-16/h1-14H,15H2/b24-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.59 kcal/mol

Physical Properties
Molecular Weight: 345.829 g/mol	logS: -7.14545	SlogP: 6.0292	Reactive groups: 0

Topological Properties
Globularity: 0.0479514	Sterimol/B1: 3.11963	Sterimol/B2: 3.49787	Sterimol/B3: 4.03784
Sterimol/B4: 9.3496	Sterimol/L: 17.0534

Surface and Volume Properties
Accessible surface: 613.856	Positive charged surface: 294.305	Negative charged surface: 319.551	Volume: 329.25
Hydrophobic surface: 596.792	Hydrophilic surface: 17.064

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02569095
OTAVA-ZINC01932975