MMsINC Database Search


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

MMsINC code: MMs00848490

Type: Ionized
Formula: C₁₈H₁₄NO₂-

SMILES:

O=C([O-])c1ccccc1-n1c(ccc1C)-c1ccccc1

InChI:

InChI=1/C18H15NO2/c1-13-11-12-16(14-7-3-2-4-8-14)19(13)17-10-6-5-9-15(17)18(20)21/h2-12H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2206 kcal/mol

Physical Properties
Molecular Weight: 276.315 g/mol	logS: -4.48439	SlogP: 2.81622	Reactive groups: 0

Topological Properties
Globularity: 0.264398	Sterimol/B1: 3.9804	Sterimol/B2: 4.04531	Sterimol/B3: 4.48963
Sterimol/B4: 7.3086	Sterimol/L: 12.1143

Surface and Volume Properties
Accessible surface: 483.277	Positive charged surface: 261.436	Negative charged surface: 221.841	Volume: 275.875
Hydrophobic surface: 423.708	Hydrophilic surface: 59.569

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:

MMs00848489
CHEMDIV-ZINC00267008