MMsINC Database Search


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MMsINC code: MMs03320738

Type: Ionized
Formula: C₂₂H₁₇N₂O₃-

SMILES:

o1cccc1-c1n(nc(C)c1-c1ccccc1C(=O)[O-])-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1672 kcal/mol

Physical Properties
Molecular Weight: 357.389 g/mol	logS: -6.94496	SlogP: 3.77964	Reactive groups: 0

Topological Properties
Globularity: 0.100684	Sterimol/B1: 4.17902	Sterimol/B2: 4.56431	Sterimol/B3: 5.75359
Sterimol/B4: 6.08542	Sterimol/L: 16.46

Surface and Volume Properties
Accessible surface: 596.925	Positive charged surface: 310.112	Negative charged surface: 286.813	Volume: 346.5
Hydrophobic surface: 516.102	Hydrophilic surface: 80.823

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:

MMs03320737
PUBCHEM-ZINC05601352