MMsINC Database Search


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

MMsINC code: MMs00693402

Type: Neutral
Formula: C₁₈H₁₃N

SMILES:

n1(c2c(cccc2)cc1)-c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H13N/c1-3-9-16-14(6-1)8-5-11-18(16)19-13-12-15-7-2-4-10-17(15)19/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8787 kcal/mol

Physical Properties
Molecular Weight: 243.309 g/mol	logS: -5.27053	SlogP: 4.7837	Reactive groups: 0

Topological Properties
Globularity: 0.151211	Sterimol/B1: 2.41565	Sterimol/B2: 2.79007	Sterimol/B3: 4.45805
Sterimol/B4: 6.7955	Sterimol/L: 12.6432

Surface and Volume Properties
Accessible surface: 462.772	Positive charged surface: 238.831	Negative charged surface: 211.105	Volume: 251.5
Hydrophobic surface: 449.75	Hydrophilic surface: 13.022

Pharmacophoric Properties
Hydrogen bond donors: 0	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.