MMsINC Database Search


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MMsINC code: MMs00589707

Type: Neutral
Formula: C₁₈H₁₅ClN₂

SMILES:

Clc1ccc(Nc2c3CCCc3nc3c2cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9522 kcal/mol

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

Topological Properties
Globularity: 0.170609	Sterimol/B1: 2.61733	Sterimol/B2: 3.09361	Sterimol/B3: 4.69545
Sterimol/B4: 9.34529	Sterimol/L: 13.3842

Surface and Volume Properties
Accessible surface: 515.539	Positive charged surface: 283.892	Negative charged surface: 228.865	Volume: 283
Hydrophobic surface: 481.749	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

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Ions/Tautomers related molecules: no related molecules available.