MMsINC Database Search


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MMsINC code: MMs02248064

Type: Neutral
Formula: C₁₅H₁₇ClN₂

SMILES:

Clc1cc2c(nc(NC3CCCCC3)cc2)cc1

InChI:

InChI=1/C15H17ClN2/c16-12-7-8-14-11(10-12)6-9-15(18-14)17-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5664 kcal/mol

Physical Properties
Molecular Weight: 260.768 g/mol	logS: -4.28657	SlogP: 4.6328	Reactive groups: 0

Topological Properties
Globularity: 0.050516	Sterimol/B1: 2.53282	Sterimol/B2: 2.74188	Sterimol/B3: 3.79088
Sterimol/B4: 5.4625	Sterimol/L: 16.1138

Surface and Volume Properties
Accessible surface: 486.008	Positive charged surface: 289.636	Negative charged surface: 190.837	Volume: 256
Hydrophobic surface: 440.502	Hydrophilic surface: 45.506

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.