MMsINC Database Search


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MMsINC code: MMs01233492

Type: Neutral
Formula: C₁₉H₁₅ClN₂O

SMILES:

Clc1cc2NC(=O)/C(/c2cc1)=C\c1c2c([nH]c1)c(ccc2)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.37 kcal/mol

Physical Properties
Molecular Weight: 322.795 g/mol	logS: -5.69256	SlogP: 4.87637	Reactive groups: 0

Topological Properties
Globularity: 0.0318367	Sterimol/B1: 2.39153	Sterimol/B2: 2.69576	Sterimol/B3: 3.8302
Sterimol/B4: 6.45946	Sterimol/L: 17.5684

Surface and Volume Properties
Accessible surface: 550.53	Positive charged surface: 279.031	Negative charged surface: 266	Volume: 302
Hydrophobic surface: 436.779	Hydrophilic surface: 113.751

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.