MMsINC Database Search


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MMsINC code: MMs00627352

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1NC(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C16H14Cl2N2O/c17-12-7-8-14(13(18)10-12)19-16(21)20-9-3-5-11-4-1-2-6-15(11)20/h1-2,4,6-8,10H,3,5,9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1717 kcal/mol

Physical Properties
Molecular Weight: 321.207 g/mol	logS: -5.00028	SlogP: 4.97807	Reactive groups: 0

Topological Properties
Globularity: 0.0177025	Sterimol/B1: 2.81707	Sterimol/B2: 3.03943	Sterimol/B3: 3.12233
Sterimol/B4: 7.12023	Sterimol/L: 15.7942

Surface and Volume Properties
Accessible surface: 521.609	Positive charged surface: 253.077	Negative charged surface: 268.532	Volume: 283.375
Hydrophobic surface: 500.124	Hydrophilic surface: 21.485

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.