MMsINC Database Search


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

MMsINC code: MMs01273707

Type: Ionized
Formula: C₁₈H₁₄NO₂-

SMILES:

O=C([O-])c1cc(NCc2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C18H15NO2/c20-18(21)14-7-4-9-16(11-14)19-12-15-8-3-6-13-5-1-2-10-17(13)15/h1-11,19H,12H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7368 kcal/mol

Physical Properties
Molecular Weight: 276.315 g/mol	logS: -5.05697	SlogP: 3.0818	Reactive groups: 0

Topological Properties
Globularity: 0.114467	Sterimol/B1: 2.79331	Sterimol/B2: 4.04741	Sterimol/B3: 4.87651
Sterimol/B4: 7.15292	Sterimol/L: 15.438

Surface and Volume Properties
Accessible surface: 519.433	Positive charged surface: 254.045	Negative charged surface: 256.218	Volume: 274.875
Hydrophobic surface: 415.227	Hydrophilic surface: 104.206

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01273706
ENAMINE-ZINC02648416