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MMsINC code: MMs02298107

Type: Tautomer
Formula: C₁₈H₁₆N₂

SMILES:

n1c-2c(CCCc3c-2cccc3)c(N)c2c1cccc2

InChI:

InChI=1/C18H16N2/c19-17-14-9-3-4-11-16(14)20-18-13-8-2-1-6-12(13)7-5-10-15(17)18/h1-4,6,8-9,11H,5,7,10H2,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.207 kcal/mol

Physical Properties
Molecular Weight: 260.34 g/mol	logS: -5.13705	SlogP: 3.97264	Reactive groups: 0

Topological Properties
Globularity: 0.080049	Sterimol/B1: 2.86971	Sterimol/B2: 3.26864	Sterimol/B3: 3.66804
Sterimol/B4: 5.87834	Sterimol/L: 14.1637

Surface and Volume Properties
Accessible surface: 471.392	Positive charged surface: 279.605	Negative charged surface: 184.492	Volume: 261.625
Hydrophobic surface: 415.494	Hydrophilic surface: 55.898

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02298106
NCID-ZINC01660918