ANALYTICONDISCOVERY-ZINC03841157

MMsINC code: MMs00027973

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₅
• SMILES: Oc1ccc(cc1)CC1NC(=O)C2N(CCC(NC(=O)C(O)c3ccccc3)C2)C1=O
• InChI: InChI=1/C23H25N3O5/c27-17-8-6-14(7-9-17)12-18-23(31)26-11-10-16(13-19(26)21(29)25-18)24-22(30)20(28)15-4-2-1-3-5-15/h1-9,16,18-20,27-28H,10-13H2,(H,24,30)(H,25,29)/t16-,18+,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=145.535 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.469 g/mol
• logS: -3.73626
• SlogP: 0.73797
• Reactive groups: 0

Topological Properties

• Globularity: 0.0491473
• Sterimol/B1: 2.54514
• Sterimol/B2: 3.504
• Sterimol/B3: 3.92236
• Sterimol/B4: 8.72835
• Sterimol/L: 17.9095

Surface and Volume Properties

• Accessible surface: 690.812
• Positive charged surface: 409.834
• Negative charged surface: 280.979
• Volume: 390.375
• Hydrophobic surface: 474.44
• Hydrophilic surface: 216.372

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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