MMsINC Database Search


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

MMsINC code: MMs01797620

Type: Neutral
Formula: C₁₈H₁₄N₂

SMILES:

[nH]1c2c(c3c1cccc3)c(cnc2C)-c1ccccc1

InChI:

InChI=1/C18H14N2/c1-12-18-17(14-9-5-6-10-16(14)20-18)15(11-19-12)13-7-3-2-4-8-13/h2-11,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5809 kcal/mol

Physical Properties
Molecular Weight: 258.324 g/mol	logS: -5.00309	SlogP: 4.69152	Reactive groups: 0

Topological Properties
Globularity: 0.0562058	Sterimol/B1: 2.47607	Sterimol/B2: 2.98219	Sterimol/B3: 3.08061
Sterimol/B4: 8.86738	Sterimol/L: 12.8341

Surface and Volume Properties
Accessible surface: 482.998	Positive charged surface: 275.92	Negative charged surface: 193.667	Volume: 264.25
Hydrophobic surface: 454.835	Hydrophilic surface: 28.163

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.