MMsINC Database Search


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MMsINC code: MMs02631892

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂O

SMILES:

Clc1cc(ccc1Cl)C(=O)N1CCc2c([nH]c3c2cccc3)C1

InChI:

InChI=1/C18H14Cl2N2O/c19-14-6-5-11(9-15(14)20)18(23)22-8-7-13-12-3-1-2-4-16(12)21-17(13)10-22/h1-6,9,21H,7-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4456 kcal/mol

Physical Properties
Molecular Weight: 345.229 g/mol	logS: -5.28819	SlogP: 4.93957	Reactive groups: 0

Topological Properties
Globularity: 0.0875246	Sterimol/B1: 3.98851	Sterimol/B2: 4.38497	Sterimol/B3: 4.50064
Sterimol/B4: 5.14173	Sterimol/L: 15.9091

Surface and Volume Properties
Accessible surface: 552.969	Positive charged surface: 266.164	Negative charged surface: 281.678	Volume: 300.25
Hydrophobic surface: 490.18	Hydrophilic surface: 62.789

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.