MMsINC Database Search


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MMsINC code: MMs00606776

Type: Ionized
Formula: C₁₉H₁₈NO₂-

SMILES:

O=C([O-])CCc1c2c(n(Cc3ccccc3)c1C)cccc2

InChI:

InChI=1/C19H19NO2/c1-14-16(11-12-19(21)22)17-9-5-6-10-18(17)20(14)13-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3081 kcal/mol

Physical Properties
Molecular Weight: 292.358 g/mol	logS: -3.82332	SlogP: 2.94689	Reactive groups: 0

Topological Properties
Globularity: 0.118734	Sterimol/B1: 2.17991	Sterimol/B2: 3.18811	Sterimol/B3: 4.30503
Sterimol/B4: 8.5477	Sterimol/L: 14.9562

Surface and Volume Properties
Accessible surface: 540.505	Positive charged surface: 294.919	Negative charged surface: 241.045	Volume: 298
Hydrophobic surface: 432.481	Hydrophilic surface: 108.024

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

MMs00606775
CHEMBRIDGE-ZINC00312489