MMsINC Database Search


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MMsINC code: MMs02578982

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

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

InChI:

InChI=1/C19H18ClNO2/c1-3-10-21-17-12-19(14-6-4-5-7-16(14)20)23-18-9-8-13(22-2)11-15(17)18/h4-9,11-12H,3,10H2,1-2H3/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0042 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -5.95691	SlogP: 4.9812	Reactive groups: 0

Topological Properties
Globularity: 0.0519897	Sterimol/B1: 2.17843	Sterimol/B2: 3.16422	Sterimol/B3: 4.00657
Sterimol/B4: 10.5506	Sterimol/L: 15.8279

Surface and Volume Properties
Accessible surface: 591.619	Positive charged surface: 368.854	Negative charged surface: 222.765	Volume: 316.125
Hydrophobic surface: 546.086	Hydrophilic surface: 45.533

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.