NCID-ZINC05852790

MMsINC code: MMs02508229

• Type: Neutral
• Formula: C₂₈H₄₁N₄O₆+
• SMILES: O(Cc1c(n2c(CCC2)c1COC(=O)NC(C)C)-c1cc[n+](cc1)COC(=O)C(C)(C)C)C(=O)NC(C)C
• InChI: InChI=1/C28H40N4O6/c1-18(2)29-26(34)36-15-21-22(16-37-27(35)30-19(3)4)24(32-12-8-9-23(21)32)20-10-13-31(14-11-20)17-38-25(33)28(5,6)7/h10-11,13-14,18-19H,8-9,12,15-17H2,1-7H3,(H-,29,30,34,35)/p+1

Potential Energy
Epot(MMFF94)=39.1742 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.658 g/mol
• logS: -3.74841
• SlogP: 5.27037
• Reactive groups: 0

Topological Properties

• Globularity: 0.0622486
• Sterimol/B1: 2.27967
• Sterimol/B2: 5.80579
• Sterimol/B3: 6.05068
• Sterimol/B4: 9.55891
• Sterimol/L: 21.2143

Surface and Volume Properties

• Accessible surface: 933.924
• Positive charged surface: 687.665
• Negative charged surface: 246.259
• Volume: 526.625
• Hydrophobic surface: 622.953
• Hydrophilic surface: 310.971

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

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