PUBCHEM-ZINC06135092

MMsINC code: MMs03555231

• Type: Neutral
• Formula: C₃₂H₄₃N₅O₅
• SMILES: O(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(C)C)Cc1ccccc1)Cc1c2c([nH]c1)cccc2)C(C)C)C
• InChI: InChI=1/C32H43N5O5/c1-19(2)15-24(33)29(38)35-26(16-21-11-7-6-8-12-21)30(39)36-27(31(40)37-28(20(3)4)32(41)42-5)17-22-18-34-25-14-10-9-13-23(22)25/h6-14,18-20,24,26-28,34H,15-17,33H2,1-5H3,(H,35,38)(H,36,39)(H,37,40)/t24-,26+,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=166.562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.726 g/mol
• logS: -6.44659
• SlogP: 2.60984
• Reactive groups: 0

Topological Properties

• Globularity: 0.0839283
• Sterimol/B1: 2.88258
• Sterimol/B2: 3.64672
• Sterimol/B3: 6.13593
• Sterimol/B4: 11.4841
• Sterimol/L: 20.0574

Surface and Volume Properties

• Accessible surface: 891.727
• Positive charged surface: 611.444
• Negative charged surface: 277.804
• Volume: 573.375
• Hydrophobic surface: 630.287
• Hydrophilic surface: 261.44

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 1
• Oprea's lead like rule: 0