MMsINC Database Search


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

MMsINC code: MMs01534170

Type: Ionized
Formula: C₁₉H₁₅N₂O₄-

SMILES:

O=C1N(Cc2ccccc2)C2(N(c3c1cccc3)C(=O)CC2)C(=O)[O-]

InChI:

InChI=1/C19H16N2O4/c22-16-10-11-19(18(24)25)20(12-13-6-2-1-3-7-13)17(23)14-8-4-5-9-15(14)21(16)19/h1-9H,10-12H2,(H,24,25)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6831 kcal/mol

Physical Properties
Molecular Weight: 335.339 g/mol	logS: -3.98264	SlogP: 1.182	Reactive groups: 0

Topological Properties
Globularity: 0.117017	Sterimol/B1: 3.00445	Sterimol/B2: 4.26955	Sterimol/B3: 4.81264
Sterimol/B4: 6.48406	Sterimol/L: 14.1901

Surface and Volume Properties
Accessible surface: 514.772	Positive charged surface: 272.248	Negative charged surface: 242.524	Volume: 307.5
Hydrophobic surface: 392.759	Hydrophilic surface: 122.013

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

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:

MMs01534169
ENAMINE-ZINC04206375