ANALYTICONDISCOVERY-ZINC03839288

MMsINC code: MMs00026489

• Type: Neutral
• Formula: C₂₄H₃₂N₄O₅
• SMILES: O=C1N2C(CC(NC(=O)CC(C)(C)C)C2)C(=O)NC2C1N(CC2)C(=O)C(O)c1ccccc1
• InChI: InChI=1/C24H32N4O5/c1-24(2,3)12-18(29)25-15-11-17-21(31)26-16-9-10-27(19(16)22(32)28(17)13-15)23(33)20(30)14-7-5-4-6-8-14/h4-8,15-17,19-20,30H,9-13H2,1-3H3,(H,25,29)(H,26,31)/t15-,16-,17+,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=230.56 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.543 g/mol
• logS: -4.23905
• SlogP: 0.4367
• Reactive groups: 0

Topological Properties

• Globularity: 0.0803931
• Sterimol/B1: 3.84319
• Sterimol/B2: 3.8713
• Sterimol/B3: 5.2053
• Sterimol/B4: 8.68776
• Sterimol/L: 17.8597

Surface and Volume Properties

• Accessible surface: 723.424
• Positive charged surface: 494.054
• Negative charged surface: 229.369
• Volume: 427.125
• Hydrophobic surface: 510.901
• Hydrophilic surface: 212.523

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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