MMsINC Database Search


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MMsINC code: MMs01152253

Type: Neutral
Formula: C₂₅H₂₄N₂O₄

SMILES:

o1cccc1CNC(=O)c1cc(n(c1C)-c1cc(OC)c(OC)cc1)-c1ccccc1

InChI:

InChI=1/C25H24N2O4/c1-17-21(25(28)26-16-20-10-7-13-31-20)15-22(18-8-5-4-6-9-18)27(17)19-11-12-23(29-2)24(14-19)30-3/h4-15H,16H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.762 kcal/mol

Physical Properties
Molecular Weight: 416.477 g/mol	logS: -6.0209	SlogP: 5.25932	Reactive groups: 0

Topological Properties
Globularity: 0.0833073	Sterimol/B1: 2.14106	Sterimol/B2: 3.31431	Sterimol/B3: 5.46824
Sterimol/B4: 9.84266	Sterimol/L: 19.5685

Surface and Volume Properties
Accessible surface: 719.903	Positive charged surface: 454.739	Negative charged surface: 265.164	Volume: 407
Hydrophobic surface: 638.783	Hydrophilic surface: 81.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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.