NCID-ZINC05852729

MMsINC code: MMs02508214

• Type: Neutral
• Formula: C₂₈H₄₁N₄O₆+
• SMILES: O(Cc1c(n2c(CCC2)c1COC(=O)NC(C)C)-c1ccc[n+](c1)COC(=O)CCCC)C(=O)NC(C)C
• InChI: InChI=1/C28H40N4O6/c1-6-7-12-25(33)38-18-31-13-8-10-21(15-31)26-23(17-37-28(35)30-20(4)5)22(24-11-9-14-32(24)26)16-36-27(34)29-19(2)3/h8,10,13,15,19-20H,6-7,9,11-12,14,16-18H2,1-5H3,(H-,29,30,34,35)/p+1

Potential Energy
Epot(MMFF94)=25.7633 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.658 g/mol
• logS: -4.37531
• SlogP: 5.41447
• Reactive groups: 1

Topological Properties

• Globularity: 0.158298
• Sterimol/B1: 2.44682
• Sterimol/B2: 4.71104
• Sterimol/B3: 7.61074
• Sterimol/B4: 9.6446
• Sterimol/L: 20.3044

Surface and Volume Properties

• Accessible surface: 927.518
• Positive charged surface: 690.402
• Negative charged surface: 237.116
• Volume: 530.625
• Hydrophobic surface: 655.802
• Hydrophilic surface: 271.716

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