MMsINC Database Search


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

MMsINC code: MMs00017783

Type: Ionized
Formula: C₂₂H₁₇N₂O₃-

SMILES:

O1C=2C(C=C/C(=N\C)/C=2)=C(c2c1cc(NC)cc2)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H18N2O3/c1-23-13-7-9-17-19(11-13)27-20-12-14(24-2)8-10-18(20)21(17)15-5-3-4-6-16(15)22(25)26/h3-12,23H,1-2H3,(H,25,26)/p-1/b24-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.387 kcal/mol

Physical Properties
Molecular Weight: 357.389 g/mol	logS: -5.84923	SlogP: 2.62789	Reactive groups: 0

Topological Properties
Globularity: 0.0905643	Sterimol/B1: 4.01299	Sterimol/B2: 4.11905	Sterimol/B3: 4.54111
Sterimol/B4: 9.21661	Sterimol/L: 15.6646

Surface and Volume Properties
Accessible surface: 604.787	Positive charged surface: 390.045	Negative charged surface: 212.301	Volume: 340.25
Hydrophobic surface: 489.704	Hydrophilic surface: 115.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00017782
ACROSORGANICS-ZINC04272047