PUBCHEM-ZINC04189400

MMsINC code: MMs03097688

• Type: Neutral
• Formula: C₃₂H₄₁N₅O₃
• SMILES: O(C)c1ccccc1N1CCN(CC1)c1ccc(NC(=O)C(CCCC)CC)cc1C(=O)NCc1cccnc1
• InChI: InChI=1/C32H41N5O3/c1-4-6-11-25(5-2)31(38)35-26-14-15-28(27(21-26)32(39)34-23-24-10-9-16-33-22-24)36-17-19-37(20-18-36)29-12-7-8-13-30(29)40-3/h7-10,12-16,21-22,25H,4-6,11,17-20,23H2,1-3H3,(H,34,39)(H,35,38)/t25-/m0/s1

Potential Energy
Epot(MMFF94)=259.615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.712 g/mol
• logS: -6.56302
• SlogP: 5.7681
• Reactive groups: 0

Topological Properties

• Globularity: 0.0308269
• Sterimol/B1: 3.5103
• Sterimol/B2: 3.83731
• Sterimol/B3: 6.01226
• Sterimol/B4: 8.93924
• Sterimol/L: 21.4203

Surface and Volume Properties

• Accessible surface: 913.136
• Positive charged surface: 688.036
• Negative charged surface: 225.099
• Volume: 552.375
• Hydrophobic surface: 773.253
• Hydrophilic surface: 139.883

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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