FDA-ZINC03831338

MMsINC code: MMs01727227

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=315.729 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: 0.204172
• Sterimol/B1: 2.56434
• Sterimol/B2: 5.23051
• Sterimol/B3: 7.72926
• Sterimol/B4: 8.79156
• Sterimol/L: 18.0232

Surface and Volume Properties

• Accessible surface: 881.612
• Positive charged surface: 724.637
• Negative charged surface: 156.975
• Volume: 615.75
• Hydrophobic surface: 703.885
• Hydrophilic surface: 177.727

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