MMsINC Database Search


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

MMsINC code: MMs00706804

Type: Tautomer
Formula: C₂₂H₂₀N₂

SMILES:

n1c2c(n(CCc3ccccc3)c1Cc1ccccc1)cccc2

InChI:

InChI=1/C22H20N2/c1-3-9-18(10-4-1)15-16-24-21-14-8-7-13-20(21)23-22(24)17-19-11-5-2-6-12-19/h1-14H,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8261 kcal/mol

Physical Properties
Molecular Weight: 312.416 g/mol	logS: -5.16271	SlogP: 5.13614	Reactive groups: 0

Topological Properties
Globularity: 0.112874	Sterimol/B1: 3.36926	Sterimol/B2: 4.13351	Sterimol/B3: 5.45854
Sterimol/B4: 7.47834	Sterimol/L: 14.2425

Surface and Volume Properties
Accessible surface: 582.55	Positive charged surface: 325.745	Negative charged surface: 256.806	Volume: 329.75
Hydrophobic surface: 562.793	Hydrophilic surface: 19.757

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:

Parent related molecule:

MMs00706803
CHEMBRIDGE-ZINC02308461