MMsINC Database Search


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MMsINC code: MMs02568381

Type: Tautomer
Formula: C₁₉H₁₈ClNO

SMILES:

Clc1ccccc1C=1Oc2c(cc(cc2)C)/C(=N/C(C)C)/C=1

InChI:

InChI=1/C19H18ClNO/c1-12(2)21-17-11-19(14-6-4-5-7-16(14)20)22-18-9-8-13(3)10-15(17)18/h4-12H,1-3H3/b21-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.326 kcal/mol

Physical Properties
Molecular Weight: 311.812 g/mol	logS: -6.50589	SlogP: 5.27942	Reactive groups: 0

Topological Properties
Globularity: 0.0588571	Sterimol/B1: 2.70805	Sterimol/B2: 3.27128	Sterimol/B3: 4.15957
Sterimol/B4: 7.79236	Sterimol/L: 14.8623

Surface and Volume Properties
Accessible surface: 553.316	Positive charged surface: 310.66	Negative charged surface: 242.655	Volume: 304
Hydrophobic surface: 502.563	Hydrophilic surface: 50.753

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

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Parent related molecule:

MMs02568380
OTAVA-ZINC01927787