MMsINC Database Search


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

MMsINC code: MMs02335424

Type: Neutral
Formula: C₁₇H₁₁N

SMILES:

n1cc2c(c3c(c4c(cc3)cccc4)cc2)cc1

InChI:

InChI=1/C17H11N/c1-2-4-14-12(3-1)5-7-17-15-9-10-18-11-13(15)6-8-16(14)17/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.415 kcal/mol

Physical Properties
Molecular Weight: 229.282 g/mol	logS: -5.76038	SlogP: 4.5412	Reactive groups: 0

Topological Properties
Globularity: 3.38199e-07	Sterimol/B1: 2.09967	Sterimol/B2: 2.10072	Sterimol/B3: 4.4251
Sterimol/B4: 4.69771	Sterimol/L: 13.5767

Surface and Volume Properties
Accessible surface: 431.233	Positive charged surface: 228.409	Negative charged surface: 169.61	Volume: 231.375
Hydrophobic surface: 416.93	Hydrophilic surface: 14.303

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.