MMsINC Database Search


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MMsINC code: MMs03627182

Type: Neutral
Formula: C₂₅H₂₀N₂O₅

SMILES:

OC=1N(C(=O)c2c(cccc2)C=1\C=N\c1ccc(O)cc1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C25H20N2O5/c1-2-32-25(31)16-7-11-18(12-8-16)27-23(29)21-6-4-3-5-20(21)22(24(27)30)15-26-17-9-13-19(28)14-10-17/h3-15,28,30H,2H2,1H3/b26-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.558 kcal/mol

Physical Properties
Molecular Weight: 428.444 g/mol	logS: -5.9149	SlogP: 4.8584	Reactive groups: 0

Topological Properties
Globularity: 0.0331051	Sterimol/B1: 2.33443	Sterimol/B2: 4.40635	Sterimol/B3: 5.36145
Sterimol/B4: 8.37046	Sterimol/L: 21.4947

Surface and Volume Properties
Accessible surface: 715.514	Positive charged surface: 423.554	Negative charged surface: 291.96	Volume: 399.25
Hydrophobic surface: 533.274	Hydrophilic surface: 182.24

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.