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MMsINC code: MMs02582884

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O₂

SMILES:

Clc1c2c([nH]c(-c3ncccc3)c2CCCC(OC)=O)cc(Cl)c1

InChI:

InChI=1/C18H16Cl2N2O2/c1-24-16(23)7-4-5-12-17-13(20)9-11(19)10-15(17)22-18(12)14-6-2-3-8-21-14/h2-3,6,8-10,22H,4-5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4253 kcal/mol

Physical Properties
Molecular Weight: 363.244 g/mol	logS: -4.77609	SlogP: 5.03237	Reactive groups: 1

Topological Properties
Globularity: 0.100076	Sterimol/B1: 2.19834	Sterimol/B2: 4.30158	Sterimol/B3: 4.40685
Sterimol/B4: 8.76479	Sterimol/L: 16.1204

Surface and Volume Properties
Accessible surface: 589.02	Positive charged surface: 324.221	Negative charged surface: 260.958	Volume: 323.25
Hydrophobic surface: 516.102	Hydrophilic surface: 72.918

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

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Ions/Tautomers related molecules: no related molecules available.