FDA-ZINC03831264

MMsINC code: MMs01727186

• Type: Neutral
• Formula: C₃₅H₆₀N₂O₄+2
• SMILES: O(C(=O)C)C1C2(C(CC1[N+]1(CCCCC1)C)C1C(CC2)C2(CC([N+]3(CCCCC3)C)C(OC(=O)C)CC2CC1)C)C
• InChI: InChI=1/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29+,30-,31-,32-,33-,34+,35+/m0/s1

Potential Energy
Epot(MMFF94)=348.838 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.875 g/mol
• logS: -6.21489
• SlogP: 6.1105
• Reactive groups: 0

Topological Properties

• Globularity: 0.13831
• Sterimol/B1: 2.64272
• Sterimol/B2: 4.26299
• Sterimol/B3: 6.77188
• Sterimol/B4: 7.09057
• Sterimol/L: 19.1749

Surface and Volume Properties

• Accessible surface: 803.688
• Positive charged surface: 610.068
• Negative charged surface: 193.62
• Volume: 584.5
• Hydrophobic surface: 687.577
• Hydrophilic surface: 116.111

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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