MMsINC Database Search


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MMsINC code: MMs00789966

Type: Tautomer
Formula: C₂₃H₂₀N₂

SMILES:

n1c2c(n(CCc3ccccc3)c1\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C23H20N2/c1-3-9-19(10-4-1)15-16-23-24-21-13-7-8-14-22(21)25(23)18-17-20-11-5-2-6-12-20/h1-16H,17-18H2/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0404 kcal/mol

Physical Properties
Molecular Weight: 324.427 g/mol	logS: -5.60706	SlogP: 5.71577	Reactive groups: 0

Topological Properties
Globularity: 0.0181643	Sterimol/B1: 2.50159	Sterimol/B2: 2.63921	Sterimol/B3: 2.87268
Sterimol/B4: 12.2168	Sterimol/L: 15.1131

Surface and Volume Properties
Accessible surface: 612.789	Positive charged surface: 326.422	Negative charged surface: 286.367	Volume: 342.625
Hydrophobic surface: 594.229	Hydrophilic surface: 18.56

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:

MMs00789965
CHEMBRIDGE-ZINC04813192