PUBCHEM-ZINC03870995

MMsINC code: MMs03080108

• Type: Neutral
• Formula: C₃₂H₄₁N₃O₄
• SMILES: O(CC(=O)NC(Cc1ccccc1)C(O)CC(NC(=O)c1cc(N)ccc1)CC(C)C)c1c(cccc1C)C
• InChI: InChI=1/C32H41N3O4/c1-21(2)16-27(34-32(38)25-14-9-15-26(33)18-25)19-29(36)28(17-24-12-6-5-7-13-24)35-30(37)20-39-31-22(3)10-8-11-23(31)4/h5-15,18,21,27-29,36H,16-17,19-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=159.971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.697 g/mol
• logS: -6.97814
• SlogP: 4.58761
• Reactive groups: 0

Topological Properties

• Globularity: 0.058728
• Sterimol/B1: 2.72531
• Sterimol/B2: 5.73816
• Sterimol/B3: 6.26022
• Sterimol/B4: 7.37767
• Sterimol/L: 21.9193

Surface and Volume Properties

• Accessible surface: 885.518
• Positive charged surface: 563.708
• Negative charged surface: 321.81
• Volume: 544.25
• Hydrophobic surface: 720.441
• Hydrophilic surface: 165.077

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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