MMsINC Database Search


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MMsINC code: MMs01973884

Type: Neutral
Formula: C₁₈H₁₇ClN₂

SMILES:

Clc1cccc(Nc2cc(nc3c2cccc3C)C)c1C

InChI:

InChI=1/C18H17ClN2/c1-11-6-4-7-14-17(10-12(2)20-18(11)14)21-16-9-5-8-15(19)13(16)3/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)=97.241 kcal/mol

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

Topological Properties
Globularity: 0.0705438	Sterimol/B1: 3.05633	Sterimol/B2: 3.74156	Sterimol/B3: 5.3093
Sterimol/B4: 5.40976	Sterimol/L: 15.3523

Surface and Volume Properties
Accessible surface: 525.613	Positive charged surface: 285.61	Negative charged surface: 235.4	Volume: 291.75
Hydrophobic surface: 511.624	Hydrophilic surface: 13.989

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.