FDA-ZINC03831339

MMsINC code: MMs01727229

• Type: Neutral
• Formula: C₃₅H₆₂N₄O₄+2
• SMILES: O(C(=O)C)C1C2(C(CC1N1CC[N+](CC1)(C)C)C1C(CC2)C2(CC(N3CC[N+](CC3)(C)C)C(OC(=O)C)CC2CC1)C)C
• InChI: InChI=1/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27-,28+,29-,30+,31+,32-,33+,34-,35-/m1/s1

Potential Energy
Epot(MMFF94)=327.349 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 602.905 g/mol
• logS: -4.80005
• SlogP: 3.6335
• Reactive groups: 0

Topological Properties

• Globularity: 0.163941
• Sterimol/B1: 2.5137
• Sterimol/B2: 3.08044
• Sterimol/B3: 7.52944
• Sterimol/B4: 9.78382
• Sterimol/L: 20.1582

Surface and Volume Properties

• Accessible surface: 888.481
• Positive charged surface: 733.66
• Negative charged surface: 154.821
• Volume: 616.875
• Hydrophobic surface: 714.338
• Hydrophilic surface: 174.143

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 10

Drug- and Lead-like Properties

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