MMsINC Database Search


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

MMsINC code: MMs03285355

Type: Ionized
Formula: C₂₄H₁₇NO₂

SMILES:

O=C([O-])c1cc([n+](c(c1)-c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H17NO2/c26-24(27)20-16-22(18-10-4-1-5-11-18)25(21-14-8-3-9-15-21)23(17-20)19-12-6-2-7-13-19/h1-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.903 kcal/mol

Physical Properties
Molecular Weight: 351.405 g/mol	logS: -6.84043	SlogP: 3.6608	Reactive groups: 0

Topological Properties
Globularity: 0.186278	Sterimol/B1: 3.58154	Sterimol/B2: 3.90987	Sterimol/B3: 5.31621
Sterimol/B4: 8.1664	Sterimol/L: 14.6158

Surface and Volume Properties
Accessible surface: 586.657	Positive charged surface: 329.399	Negative charged surface: 256.982	Volume: 351.125
Hydrophobic surface: 495.875	Hydrophilic surface: 90.782

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:

MMs03285354
PUBCHEM-ZINC05490793