MMsINC Database Search


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

MMsINC code: MMs00880233

Type: Neutral
Formula: C₁₈H₁₆N₂

SMILES:

n1c(c2c(cc1C)cc1n(c3c(c1c2)cccc3)C)C

InChI:

InChI=1/C18H16N2/c1-11-8-13-9-18-16(10-15(13)12(2)19-11)14-6-4-5-7-17(14)20(18)3/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2494 kcal/mol

Physical Properties
Molecular Weight: 260.34 g/mol	logS: -4.66199	SlogP: 4.85574	Reactive groups: 0

Topological Properties
Globularity: 0.0110652	Sterimol/B1: 2.51128	Sterimol/B2: 2.51179	Sterimol/B3: 3.90074
Sterimol/B4: 5.96889	Sterimol/L: 15.2112

Surface and Volume Properties
Accessible surface: 503.184	Positive charged surface: 298.329	Negative charged surface: 183.05	Volume: 270
Hydrophobic surface: 494.269	Hydrophilic surface: 8.915

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.