MMsINC Database Search


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MMsINC code: MMs02213062

Type: Tautomer
Formula: C₁₈H₁₆N₂

SMILES:

n1c2c(-c3c(CCC2)cccc3)c(N)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9547 kcal/mol

Physical Properties
Molecular Weight: 260.34 g/mol	logS: -5.00772	SlogP: 3.97264	Reactive groups: 0

Topological Properties
Globularity: 0.0759901	Sterimol/B1: 3.01155	Sterimol/B2: 3.20585	Sterimol/B3: 3.52997
Sterimol/B4: 6.13193	Sterimol/L: 14.036

Surface and Volume Properties
Accessible surface: 471.445	Positive charged surface: 287.952	Negative charged surface: 177.026	Volume: 262.125
Hydrophobic surface: 418.185	Hydrophilic surface: 53.26

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:

MMs02213061
NCID-ZINC00022439