MMsINC Database Search


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

MMsINC code: MMs01717033

Type: Ionized
Formula: C₂₁H₁₈NO₂-

SMILES:

O=C([O-])c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1

InChI:

InChI=1/C21H19NO2/c23-21(24)19-11-13-20(14-12-19)22(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4227 kcal/mol

Physical Properties
Molecular Weight: 316.38 g/mol	logS: -5.07794	SlogP: 3.7897	Reactive groups: 0

Topological Properties
Globularity: 0.129735	Sterimol/B1: 2.45432	Sterimol/B2: 3.39243	Sterimol/B3: 3.79249
Sterimol/B4: 11.4136	Sterimol/L: 13.9253

Surface and Volume Properties
Accessible surface: 571.556	Positive charged surface: 299.802	Negative charged surface: 271.754	Volume: 325.75
Hydrophobic surface: 472.27	Hydrophilic surface: 99.286

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:

MMs01717032
ENAMINE-ZINC06962186