NCID-ZINC05852814

MMsINC code: MMs02508234

• Type: Neutral
• Formula: C₂₉H₄₃N₄O₆+
• SMILES: O(Cc1c(n2c(CCC2)c1COC(=O)NC(C)C)-c1cc[n+](cc1)COC(=O)CCCCC)C(=O)NC(C)C
• InChI: InChI=1/C29H42N4O6/c1-6-7-8-11-26(34)39-19-32-15-12-22(13-16-32)27-24(18-38-29(36)31-21(4)5)23(25-10-9-14-33(25)27)17-37-28(35)30-20(2)3/h12-13,15-16,20-21H,6-11,14,17-19H2,1-5H3,(H-,30,31,35,36)/p+1

Potential Energy
Epot(MMFF94)=22.5345 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.685 g/mol
• logS: -4.89053
• SlogP: 5.80457
• Reactive groups: 1

Topological Properties

• Globularity: 0.037752
• Sterimol/B1: 2.42932
• Sterimol/B2: 5.49124
• Sterimol/B3: 6.60793
• Sterimol/B4: 9.17127
• Sterimol/L: 26.0295

Surface and Volume Properties

• Accessible surface: 986.07
• Positive charged surface: 742.073
• Negative charged surface: 243.997
• Volume: 546
• Hydrophobic surface: 692.173
• Hydrophilic surface: 293.897

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