NCID-ZINC05852802

MMsINC code: MMs02508231

• Type: Neutral
• Formula: C₂₉H₄₃N₄O₆+
• SMILES: O(Cc1c(n2c(CCC2)c1COC(=O)NC(C)C)-c1cc[n+](cc1)COC(=O)CC(C)(C)C)C(=O)NC(C)C
• InChI: InChI=1/C29H42N4O6/c1-19(2)30-27(35)37-16-22-23(17-38-28(36)31-20(3)4)26(33-12-8-9-24(22)33)21-10-13-32(14-11-21)18-39-25(34)15-29(5,6)7/h10-11,13-14,19-20H,8-9,12,15-18H2,1-7H3,(H-,30,31,35,36)/p+1

Potential Energy
Epot(MMFF94)=56.0525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.685 g/mol
• logS: -4.89053
• SlogP: 5.66047
• Reactive groups: 1

Topological Properties

• Globularity: 0.0494597
• Sterimol/B1: 2.09677
• Sterimol/B2: 5.85407
• Sterimol/B3: 5.99009
• Sterimol/B4: 9.60484
• Sterimol/L: 22.3578

Surface and Volume Properties

• Accessible surface: 974.495
• Positive charged surface: 725.326
• Negative charged surface: 249.168
• Volume: 545.125
• Hydrophobic surface: 658.136
• Hydrophilic surface: 316.359

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