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MMsINC code: MMs03239153

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)=96.9904 kcal/mol

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

Topological Properties
Globularity: 0.0788477	Sterimol/B1: 4.04463	Sterimol/B2: 4.07235	Sterimol/B3: 4.58235
Sterimol/B4: 8.4575	Sterimol/L: 16.4366

Surface and Volume Properties
Accessible surface: 605.606	Positive charged surface: 390.266	Negative charged surface: 213.187	Volume: 342.625
Hydrophobic surface: 490.63	Hydrophilic surface: 114.976

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

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Parent related molecule:

MMs03239152
PUBCHEM-ZINC05318869