MMsINC Database Search


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

MMsINC code: MMs02364127

Type: Neutral
Formula: C₂₀H₁₈N₂

SMILES:

n1cc2c(cc1)c(c1n(c3c(c1c2C)cccc3)CC=C)C

InChI:

InChI=1/C20H18N2/c1-4-11-22-18-8-6-5-7-16(18)19-13(2)17-12-21-10-9-15(17)14(3)20(19)22/h4-10,12H,1,11H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.855 kcal/mol

Physical Properties
Molecular Weight: 286.378 g/mol	logS: -5.16583	SlogP: 5.41194	Reactive groups: 0

Topological Properties
Globularity: 0.0521753	Sterimol/B1: 2.26478	Sterimol/B2: 2.49355	Sterimol/B3: 3.99235
Sterimol/B4: 8.35982	Sterimol/L: 13.5511

Surface and Volume Properties
Accessible surface: 505.511	Positive charged surface: 290.334	Negative charged surface: 193.509	Volume: 297.625
Hydrophobic surface: 438.054	Hydrophilic surface: 67.457

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.