MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02413125

Type: Ionized
Formula: C₁₉H₁₅NO₂

SMILES:

O=C([O-])C[n+]1c2c(ccc1\C=C/c1ccccc1)cccc2

InChI:

InChI=1/C19H15NO2/c21-19(22)14-20-17(12-10-15-6-2-1-3-7-15)13-11-16-8-4-5-9-18(16)20/h1-13H,14H2/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1787 kcal/mol

Physical Properties
Molecular Weight: 289.334 g/mol	logS: -4.49953	SlogP: 2.314	Reactive groups: 0

Topological Properties
Globularity: 0.314821	Sterimol/B1: 2.664	Sterimol/B2: 3.07279	Sterimol/B3: 6.15553
Sterimol/B4: 7.20395	Sterimol/L: 12.1009

Surface and Volume Properties
Accessible surface: 510.196	Positive charged surface: 275.672	Negative charged surface: 229.732	Volume: 290.375
Hydrophobic surface: 427.147	Hydrophilic surface: 83.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 1
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:

MMs02413124
NCID-ZINC04895958