MMsINC Database Search


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

MMsINC code: MMs00441782

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1c2c(cccc2)c(Nc2ccccc2)cc1C

InChI:

InChI=1/C16H14N2/c1-12-11-16(18-13-7-3-2-4-8-13)14-9-5-6-10-15(14)17-12/h2-11H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0501 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -3.90713	SlogP: 4.28682	Reactive groups: 0

Topological Properties
Globularity: 0.0449118	Sterimol/B1: 2.12384	Sterimol/B2: 2.54324	Sterimol/B3: 3.49225
Sterimol/B4: 8.13926	Sterimol/L: 14.1569

Surface and Volume Properties
Accessible surface: 465.874	Positive charged surface: 267.895	Negative charged surface: 192.389	Volume: 240.25
Hydrophobic surface: 437.73	Hydrophilic surface: 28.144

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.