MMsINC Database Search


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MMsINC code: MMs01730109

Type: Neutral
Formula: C₁₈H₁₇ClN₂

SMILES:

Clc1cc(Nc2cc(nc3c2cccc3C)C)ccc1C

InChI:

InChI=1/C18H17ClN2/c1-11-7-8-14(10-16(11)19)21-17-9-13(3)20-18-12(2)5-4-6-15(17)18/h4-10H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.005 kcal/mol

Physical Properties
Molecular Weight: 296.801 g/mol	logS: -4.96236	SlogP: 5.55706	Reactive groups: 0

Topological Properties
Globularity: 0.0349665	Sterimol/B1: 3.04809	Sterimol/B2: 3.88239	Sterimol/B3: 4.52021
Sterimol/B4: 5.86037	Sterimol/L: 15.5523

Surface and Volume Properties
Accessible surface: 529.738	Positive charged surface: 290.514	Negative charged surface: 234.324	Volume: 290.125
Hydrophobic surface: 509.033	Hydrophilic surface: 20.705

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.