MMsINC Database Search


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

MMsINC code: MMs00406279

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

n1(c2c(cc1C)cc(N)cc2)Cc1ccccc1

InChI:

InChI=1/C16H16N2/c1-12-9-14-10-15(17)7-8-16(14)18(12)11-13-5-3-2-4-6-13/h2-10H,11,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9942 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.37096	SlogP: 3.84662	Reactive groups: 0

Topological Properties
Globularity: 0.112053	Sterimol/B1: 2.49348	Sterimol/B2: 3.32135	Sterimol/B3: 3.65944
Sterimol/B4: 8.12031	Sterimol/L: 13.2114

Surface and Volume Properties
Accessible surface: 465.932	Positive charged surface: 273.087	Negative charged surface: 187.281	Volume: 249.625
Hydrophobic surface: 390.882	Hydrophilic surface: 75.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.