MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00589706

Type: Neutral
Formula: C₁₈H₁₅ClN₂

SMILES:

Clc1cc(Nc2c3CCCc3nc3c2cccc3)ccc1

InChI:

InChI=1/C18H15ClN2/c19-12-5-3-6-13(11-12)20-18-14-7-1-2-9-16(14)21-17-10-4-8-15(17)18/h1-3,5-7,9,11H,4,8,10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2472 kcal/mol

Physical Properties
Molecular Weight: 294.785 g/mol	logS: -4.90162	SlogP: 5.12044	Reactive groups: 0

Topological Properties
Globularity: 0.184965	Sterimol/B1: 2.63732	Sterimol/B2: 3.04677	Sterimol/B3: 5.93442
Sterimol/B4: 9.32474	Sterimol/L: 12.4092

Surface and Volume Properties
Accessible surface: 519.609	Positive charged surface: 285.652	Negative charged surface: 231.175	Volume: 280.5
Hydrophobic surface: 485.819	Hydrophilic surface: 33.79

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.