MMsINC Database Search


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

MMsINC code: MMs00228012

Type: Neutral
Formula: C₁₆H₁₃N

SMILES:

[nH]1c-2c(CCc3c-2cccc3)c2c1cccc2

InChI:

InChI=1/C16H13N/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-8,17H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4231 kcal/mol

Physical Properties
Molecular Weight: 219.287 g/mol	logS: -4.60231	SlogP: 3.93344	Reactive groups: 0

Topological Properties
Globularity: 0.0180442	Sterimol/B1: 2.82132	Sterimol/B2: 3.02275	Sterimol/B3: 3.68985
Sterimol/B4: 4.78237	Sterimol/L: 13.7995

Surface and Volume Properties
Accessible surface: 434.245	Positive charged surface: 250.983	Negative charged surface: 177.409	Volume: 226.125
Hydrophobic surface: 410.386	Hydrophilic surface: 23.859

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.