MMsINC Database Search


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MMsINC code: MMs00429908

Type: Neutral
Formula: C₂₁H₁₆N₂O₄

SMILES:

O1C(=N\C(=C\c2n(c3c(c2)cccc3)C(=O)C)\C1=O)c1cc(OC)ccc1

InChI:

InChI=1/C21H16N2O4/c1-13(24)23-16(10-14-6-3-4-9-19(14)23)12-18-21(25)27-20(22-18)15-7-5-8-17(11-15)26-2/h3-12H,1-2H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.46 kcal/mol

Physical Properties
Molecular Weight: 360.369 g/mol	logS: -5.83889	SlogP: 3.6545	Reactive groups: 0

Topological Properties
Globularity: 0.0414375	Sterimol/B1: 2.10385	Sterimol/B2: 2.31266	Sterimol/B3: 4.59643
Sterimol/B4: 6.86266	Sterimol/L: 18.9446

Surface and Volume Properties
Accessible surface: 600.856	Positive charged surface: 352.528	Negative charged surface: 243.091	Volume: 331.25
Hydrophobic surface: 512.663	Hydrophilic surface: 88.193

Pharmacophoric Properties
Hydrogen bond donors: 0	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.