ENAMINE-ZINC03359066

MMsINC code: MMs01394702

• Type: Neutral
• Formula: C₂₂H₂₅N₃O₅
• SMILES: O(CCC)c1cc(O)c(cc1)C1NC(=O)NC(=C)C1C(=O)Nc1ccc(OC)cc1
• InChI: InChI=1/C22H25N3O5/c1-4-11-30-16-9-10-17(18(26)12-16)20-19(13(2)23-22(28)25-20)21(27)24-14-5-7-15(29-3)8-6-14/h5-10,12,19-20,26H,2,4,11H2,1,3H3,(H,24,27)(H2,23,25,28)/t19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=105.021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.458 g/mol
• logS: -4.10355
• SlogP: 3.4076
• Reactive groups: 1

Topological Properties

• Globularity: 0.163322
• Sterimol/B1: 4.79637
• Sterimol/B2: 4.92514
• Sterimol/B3: 6.96465
• Sterimol/B4: 7.32892
• Sterimol/L: 16.0708

Surface and Volume Properties

• Accessible surface: 692.961
• Positive charged surface: 463.677
• Negative charged surface: 229.284
• Volume: 387.5
• Hydrophobic surface: 485.166
• Hydrophilic surface: 207.795

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1