MMsINC Database Search


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MMsINC code: MMs03334753

Type: Ionized
Formula: C₂₂H₁₅N₂O₃-

SMILES:

O(c1ccc(cc1)-c1n(nc(c1)C(=O)[O-])-c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H16N2O3/c25-22(26)20-15-21(24(23-20)17-7-3-1-4-8-17)16-11-13-19(14-12-16)27-18-9-5-2-6-10-18/h1-15H,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.401 kcal/mol

Physical Properties
Molecular Weight: 355.373 g/mol	logS: -6.09945	SlogP: 3.6951	Reactive groups: 0

Topological Properties
Globularity: 0.0624812	Sterimol/B1: 2.5685	Sterimol/B2: 3.11106	Sterimol/B3: 4.50726
Sterimol/B4: 10.0749	Sterimol/L: 16.9798

Surface and Volume Properties
Accessible surface: 610.443	Positive charged surface: 303.868	Negative charged surface: 306.575	Volume: 338.875
Hydrophobic surface: 503.049	Hydrophilic surface: 107.394

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03334752
PUBCHEM-ZINC05648038