MMsINC Database Search


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MMsINC code: MMs00833854

Type: Neutral
Formula: C₁₇H₁₅ClN₂

SMILES:

Clc1cc2nc(cc(Nc3ccc(cc3)C)c2cc1)C

InChI:

InChI=1/C17H15ClN2/c1-11-3-6-14(7-4-11)20-16-9-12(2)19-17-10-13(18)5-8-15(16)17/h3-10H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7489 kcal/mol

Physical Properties
Molecular Weight: 282.774 g/mol	logS: -5.11534	SlogP: 5.24864	Reactive groups: 0

Topological Properties
Globularity: 0.0356831	Sterimol/B1: 2.8177	Sterimol/B2: 3.16309	Sterimol/B3: 4.58109
Sterimol/B4: 5.63856	Sterimol/L: 16.3838

Surface and Volume Properties
Accessible surface: 520.04	Positive charged surface: 268.942	Negative charged surface: 246.2	Volume: 275.5
Hydrophobic surface: 492.564	Hydrophilic surface: 27.476

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.