MMsINC Database Search


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MMsINC code: MMs00231159

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cc(OC)ccc3)c(OC)cc1)cccc2

InChI:

InChI=1/C22H18N2O4/c1-26-16-7-5-6-14(12-16)21(25)23-18-13-15(10-11-19(18)27-2)22-24-17-8-3-4-9-20(17)28-22/h3-13H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.017 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -6.7713	SlogP: 4.7643	Reactive groups: 0

Topological Properties
Globularity: 0.0135953	Sterimol/B1: 2.20316	Sterimol/B2: 2.80023	Sterimol/B3: 3.43429
Sterimol/B4: 10.6681	Sterimol/L: 18.5544

Surface and Volume Properties
Accessible surface: 661.54	Positive charged surface: 432.002	Negative charged surface: 229.538	Volume: 350.75
Hydrophobic surface: 572.807	Hydrophilic surface: 88.733

Pharmacophoric Properties
Hydrogen bond donors: 1	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.