MMsINC Database Search


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MMsINC code: MMs01173551

Type: Neutral
Formula: C₂₅H₂₈N₂O₄

SMILES:

O(CC)c1ccc(-n2c(cc(/C(=N/OCC(OCC)=O)/C)c2C)-c2ccccc2)cc1

InChI:

InChI=1/C25H28N2O4/c1-5-29-22-14-12-21(13-15-22)27-19(4)23(16-24(27)20-10-8-7-9-11-20)18(3)26-31-17-25(28)30-6-2/h7-16H,5-6,17H2,1-4H3/b26-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.061 kcal/mol

Physical Properties
Molecular Weight: 420.509 g/mol	logS: -5.90733	SlogP: 5.15512	Reactive groups: 1

Topological Properties
Globularity: 0.17524	Sterimol/B1: 2.6425	Sterimol/B2: 5.55372	Sterimol/B3: 7.02725
Sterimol/B4: 8.00688	Sterimol/L: 20.2197

Surface and Volume Properties
Accessible surface: 780.638	Positive charged surface: 522.268	Negative charged surface: 258.371	Volume: 422.125
Hydrophobic surface: 663.362	Hydrophilic surface: 117.276

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.