MMsINC Database Search


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MMsINC code: MMs00143604

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₃

SMILES:

Clc1ccc(NC(NC(=O)c2occc2)C(=O)c2ccccc2)cc1

InChI:

InChI=1/C19H15ClN2O3/c20-14-8-10-15(11-9-14)21-18(17(23)13-5-2-1-3-6-13)22-19(24)16-7-4-12-25-16/h1-12,18,21H,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6985 kcal/mol

Physical Properties
Molecular Weight: 354.793 g/mol	logS: -5.58765	SlogP: 3.9839	Reactive groups: 0

Topological Properties
Globularity: 0.138244	Sterimol/B1: 3.25705	Sterimol/B2: 3.38017	Sterimol/B3: 4.53386
Sterimol/B4: 9.18961	Sterimol/L: 15.9601

Surface and Volume Properties
Accessible surface: 596.738	Positive charged surface: 268.764	Negative charged surface: 327.974	Volume: 320.75
Hydrophobic surface: 516.32	Hydrophilic surface: 80.418

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.