NCID-ZINC05852756

MMsINC code: MMs02508221

• Type: Neutral
• Formula: C₂₈H₄₁N₄O₆+
• SMILES: O(Cc1c(n2c(CCC2)c1COC(=O)NC(C)C)-c1ccc[n+](c1)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(32-13-9-11-23(21)32)20-10-8-12-31(14-20)17-38-25(33)28(5,6)7/h8,10,12,14,18-19H,9,11,13,15-17H2,1-7H3,(H-,29,30,34,35)/p+1

Potential Energy
Epot(MMFF94)=42.4865 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: 0.114429
• Sterimol/B1: 4.14821
• Sterimol/B2: 6.41617
• Sterimol/B3: 6.77761
• Sterimol/B4: 8.82619
• Sterimol/L: 21.4283

Surface and Volume Properties

• Accessible surface: 948.269
• Positive charged surface: 688.284
• Negative charged surface: 259.984
• Volume: 528.75
• Hydrophobic surface: 640.469
• Hydrophilic surface: 307.8

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