MMsINC Database Search


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MMsINC code: MMs02579076

Type: Tautomer
Formula: C₂₄H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)C=1Oc2c(cc(OCC)cc2)/C(=N/Cc2ccccc2)/C=1

InChI:

InChI=1/C24H20ClNO2/c1-2-27-20-12-13-23-21(14-20)22(26-16-17-6-4-3-5-7-17)15-24(28-23)18-8-10-19(25)11-9-18/h3-15H,2,16H2,1H3/b26-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.525 kcal/mol

Physical Properties
Molecular Weight: 389.882 g/mol	logS: -7.52304	SlogP: 6.4279	Reactive groups: 0

Topological Properties
Globularity: 0.0460475	Sterimol/B1: 2.50466	Sterimol/B2: 3.54694	Sterimol/B3: 4.00926
Sterimol/B4: 11.9227	Sterimol/L: 17.8916

Surface and Volume Properties
Accessible surface: 686.036	Positive charged surface: 369.336	Negative charged surface: 316.7	Volume: 373.5
Hydrophobic surface: 638.464	Hydrophilic surface: 47.572

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02579075
OTAVA-ZINC01992886