PUBCHEM-ZINC03870916

MMsINC code: MMs03080045

• Type: Neutral
• Formula: C₃₂H₄₁N₃O₄
• SMILES: O(CC(=O)NC(Cc1ccccc1)C(O)CC(NC(=O)c1ccc(N)cc1)CC(C)C)c1c(cccc1C)C
• InChI: InChI=1/C32H41N3O4/c1-21(2)17-27(34-32(38)25-13-15-26(33)16-14-25)19-29(36)28(18-24-11-6-5-7-12-24)35-30(37)20-39-31-22(3)9-8-10-23(31)4/h5-16,21,27-29,36H,17-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28+,29-/m1/s1

Potential Energy
Epot(MMFF94)=155.134 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: 0.161224
• Sterimol/B1: 4.18946
• Sterimol/B2: 6.50461
• Sterimol/B3: 7.19213
• Sterimol/B4: 8.5036
• Sterimol/L: 19.0255

Surface and Volume Properties

• Accessible surface: 880.781
• Positive charged surface: 561.301
• Negative charged surface: 319.479
• Volume: 543.125
• Hydrophobic surface: 707.26
• Hydrophilic surface: 173.521

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