CHEMDIV-ZINC04767705

MMsINC code: MMs00953019

• Type: Neutral
• Formula: C₃₂H₃₆N₄O₄
• SMILES: O1c2c(C3NC(=O)N(C1(C3)C)c1cc(ccc1)C(=O)N1CC(N(CC1)c1cc(ccc1)C)C)cccc2OCC
• InChI: InChI=1/C32H36N4O4/c1-5-39-28-14-8-13-26-27-19-32(4,40-29(26)28)36(31(38)33-27)25-12-7-10-23(18-25)30(37)34-15-16-35(22(3)20-34)24-11-6-9-21(2)17-24/h6-14,17-18,22,27H,5,15-16,19-20H2,1-4H3,(H,33,38)/t22-,27-,32-/m1/s1

Potential Energy
Epot(MMFF94)=209.357 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.664 g/mol
• logS: -7.11255
• SlogP: 5.60972
• Reactive groups: 0

Topological Properties

• Globularity: 0.108331
• Sterimol/B1: 2.32447
• Sterimol/B2: 2.57138
• Sterimol/B3: 7.12272
• Sterimol/B4: 10.2666
• Sterimol/L: 19.776

Surface and Volume Properties

• Accessible surface: 842.356
• Positive charged surface: 571.824
• Negative charged surface: 270.532
• Volume: 522.375
• Hydrophobic surface: 687.316
• Hydrophilic surface: 155.04

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0