MMsINC Database Search


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

MMsINC code: MMs00839534

Type: Neutral
Formula: C₁₈H₁₄N₂

SMILES:

n1c2c(n(c1)Cc1ccccc1)cc1c(c2)cccc1

InChI:

InChI=1/C18H14N2/c1-2-6-14(7-3-1)12-20-13-19-17-10-15-8-4-5-9-16(15)11-18(17)20/h1-11,13H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8155 kcal/mol

Physical Properties
Molecular Weight: 258.324 g/mol	logS: -5.34437	SlogP: 4.5042	Reactive groups: 0

Topological Properties
Globularity: 0.0901329	Sterimol/B1: 2.1479	Sterimol/B2: 2.98447	Sterimol/B3: 4.90538
Sterimol/B4: 6.62803	Sterimol/L: 14.3094

Surface and Volume Properties
Accessible surface: 489.399	Positive charged surface: 271.242	Negative charged surface: 207.052	Volume: 264.5
Hydrophobic surface: 451.477	Hydrophilic surface: 37.922

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.