MMsINC Database Search


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MMsINC code: MMs00375070

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

Oc1cc(N2C(=Nc3c(cccc3)C2=O)\C=C\c2ccc(O)cc2)ccc1

InChI:

InChI=1/C22H16N2O3/c25-17-11-8-15(9-12-17)10-13-21-23-20-7-2-1-6-19(20)22(27)24(21)16-4-3-5-18(26)14-16/h1-14,25-26H/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.406 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -5.45914	SlogP: 4.5016	Reactive groups: 0

Topological Properties
Globularity: 0.0584909	Sterimol/B1: 3.5994	Sterimol/B2: 3.79712	Sterimol/B3: 3.95185
Sterimol/B4: 8.57952	Sterimol/L: 16.8202

Surface and Volume Properties
Accessible surface: 611.819	Positive charged surface: 338.61	Negative charged surface: 273.208	Volume: 337.875
Hydrophobic surface: 468.67	Hydrophilic surface: 143.149

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.