MMsINC Database Search


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

MMsINC code: MMs02819235

Type: Neutral
Formula: C₂₂H₁₈N₂

SMILES:

n1(cc(c2c1cccc2)\C=N\c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H18N2/c1-3-9-18(10-4-1)16-24-17-19(21-13-7-8-14-22(21)24)15-23-20-11-5-2-6-12-20/h1-15,17H,16H2/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8283 kcal/mol

Physical Properties
Molecular Weight: 310.4 g/mol	logS: -5.26143	SlogP: 5.7066	Reactive groups: 0

Topological Properties
Globularity: 0.0887768	Sterimol/B1: 2.33952	Sterimol/B2: 3.41984	Sterimol/B3: 5.54186
Sterimol/B4: 7.7201	Sterimol/L: 16.6344

Surface and Volume Properties
Accessible surface: 590.261	Positive charged surface: 322.417	Negative charged surface: 262.556	Volume: 326
Hydrophobic surface: 553.252	Hydrophilic surface: 37.009

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.