MMsINC Database Search


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MMsINC code: MMs00740008

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1nc(cc(n1)-c1ccc(cc1)C)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H17ClN2O2/c1-12-4-6-13(7-5-12)15-11-16(22-19(20)21-15)14-8-9-17(23-2)18(10-14)24-3/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0035 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -6.98881	SlogP: 4.78962	Reactive groups: 1

Topological Properties
Globularity: 0.00644039	Sterimol/B1: 2.44831	Sterimol/B2: 2.52808	Sterimol/B3: 3.85235
Sterimol/B4: 8.23487	Sterimol/L: 17.0737

Surface and Volume Properties
Accessible surface: 601.519	Positive charged surface: 348.514	Negative charged surface: 243.36	Volume: 319.375
Hydrophobic surface: 548.153	Hydrophilic surface: 53.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.