MMsINC Database Search


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MMsINC code: MMs02241479

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C(n1c2c(c3c1cccc3)c(c1c(cc[n+]([O-])c1)c2C)C)C

InChI:

InChI=1/C19H16N2O2/c1-11-16-10-20(23)9-8-14(16)12(2)19-18(11)15-6-4-5-7-17(15)21(19)13(3)22/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.272 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -5.39756	SlogP: 3.85804	Reactive groups: 0

Topological Properties
Globularity: 0.0349524	Sterimol/B1: 2.82309	Sterimol/B2: 2.91658	Sterimol/B3: 3.50633
Sterimol/B4: 7.80131	Sterimol/L: 14.5315

Surface and Volume Properties
Accessible surface: 502.999	Positive charged surface: 224.196	Negative charged surface: 257.784	Volume: 290.625
Hydrophobic surface: 429.494	Hydrophilic surface: 73.505

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

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Ions/Tautomers related molecules: no related molecules available.