NCID-ZINC05852796

MMsINC code: MMs02508230

• Type: Neutral
• Formula: C₂₈H₄₁N₄O₆+
• SMILES: O(Cc1c(n2c(CCC2)c1COC(=O)NC(C)C)-c1cc[n+](cc1)COC(=O)CC(C)C)C(=O)NC(C)C
• InChI: InChI=1/C28H40N4O6/c1-18(2)14-25(33)38-17-31-12-9-21(10-13-31)26-23(16-37-28(35)30-20(5)6)22(24-8-7-11-32(24)26)15-36-27(34)29-19(3)4/h9-10,12-13,18-20H,7-8,11,14-17H2,1-6H3,(H-,29,30,34,35)/p+1

Potential Energy
Epot(MMFF94)=31.6929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.658 g/mol
• logS: -4.37531
• SlogP: 5.27037
• Reactive groups: 1

Topological Properties

• Globularity: 0.0395952
• Sterimol/B1: 2.39774
• Sterimol/B2: 5.10554
• Sterimol/B3: 6.44321
• Sterimol/B4: 9.41501
• Sterimol/L: 23.656

Surface and Volume Properties

• Accessible surface: 946.935
• Positive charged surface: 706.361
• Negative charged surface: 240.575
• Volume: 529
• Hydrophobic surface: 644.512
• Hydrophilic surface: 302.423

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