MMsINC Database Search


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

MMsINC code: MMs02817702

Type: Neutral
Formula: C₂₂H₁₆N₂

SMILES:

n1c(cc(cc1-c1ccncc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H16N2/c1-3-7-17(8-4-1)20-15-21(18-9-5-2-6-10-18)24-22(16-20)19-11-13-23-14-12-19/h1-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.427 kcal/mol

Physical Properties
Molecular Weight: 308.384 g/mol	logS: -6.08534	SlogP: 5.4776	Reactive groups: 0

Topological Properties
Globularity: 9.86078e-07	Sterimol/B1: 2.10069	Sterimol/B2: 2.10329	Sterimol/B3: 4.04845
Sterimol/B4: 9.69905	Sterimol/L: 14.8264

Surface and Volume Properties
Accessible surface: 572.479	Positive charged surface: 294.536	Negative charged surface: 255.801	Volume: 315.625
Hydrophobic surface: 538.716	Hydrophilic surface: 33.763

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.