MMsINC Database Search


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MMsINC code: MMs02707534

Type: Neutral
Formula: C₁₉H₁₅ClN₂O

SMILES:

Clc1cc2NC(=O)/C(/c2cc1)=C\c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C19H15ClN2O/c1-2-22-11-12(14-5-3-4-6-18(14)22)9-16-15-8-7-13(20)10-17(15)21-19(16)23/h3-11H,2H2,1H3,(H,21,23)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2133 kcal/mol

Physical Properties
Molecular Weight: 322.795 g/mol	logS: -5.23809	SlogP: 5.0737	Reactive groups: 0

Topological Properties
Globularity: 0.0562792	Sterimol/B1: 2.2404	Sterimol/B2: 2.37494	Sterimol/B3: 4.46211
Sterimol/B4: 8.01414	Sterimol/L: 16.4983

Surface and Volume Properties
Accessible surface: 558.493	Positive charged surface: 288.537	Negative charged surface: 263.973	Volume: 302.125
Hydrophobic surface: 469.385	Hydrophilic surface: 89.108

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.