MMsINC Database Search


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MMsINC code: MMs02155128

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂O₃

SMILES:

Clc1cccc(Cl)c1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O

InChI:

InChI=1/C19H16Cl2N2O3/c1-26-19(25)16(9-11-10-22-15-8-3-2-5-12(11)15)23-18(24)17-13(20)6-4-7-14(17)21/h2-8,10,16,22H,9H2,1H3,(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.353 kcal/mol

Physical Properties
Molecular Weight: 391.254 g/mol	logS: -5.52703	SlogP: 3.98877	Reactive groups: 0

Topological Properties
Globularity: 0.121773	Sterimol/B1: 3.48052	Sterimol/B2: 4.14528	Sterimol/B3: 6.01113
Sterimol/B4: 6.6491	Sterimol/L: 13.9159

Surface and Volume Properties
Accessible surface: 578.921	Positive charged surface: 330.478	Negative charged surface: 245.664	Volume: 342.625
Hydrophobic surface: 485.795	Hydrophilic surface: 93.126

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.