MMsINC Database Search


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MMsINC code: MMs01654611

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O

SMILES:

Clc1cc(NC(=O)CCCc2c3c([nH]c2)cccc3)cc(Cl)c1

InChI:

InChI=1/C18H16Cl2N2O/c19-13-8-14(20)10-15(9-13)22-18(23)7-3-4-12-11-21-17-6-2-1-5-16(12)17/h1-2,5-6,8-11,21H,3-4,7H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1086 kcal/mol

Physical Properties
Molecular Weight: 347.245 g/mol	logS: -5.25851	SlogP: 5.43607	Reactive groups: 0

Topological Properties
Globularity: 0.086614	Sterimol/B1: 2.39693	Sterimol/B2: 2.76134	Sterimol/B3: 6.32616
Sterimol/B4: 6.67394	Sterimol/L: 17.832

Surface and Volume Properties
Accessible surface: 607.815	Positive charged surface: 292.249	Negative charged surface: 310.596	Volume: 315.25
Hydrophobic surface: 517.386	Hydrophilic surface: 90.429

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.