NCID-ZINC05852743

MMsINC code: MMs02508218

• Type: Neutral
• Formula: C₂₉H₄₃N₄O₆+
• SMILES: O(Cc1c(n2c(CCC2)c1COC(=O)NC(C)C)-c1ccc[n+](c1)COC(=O)C(CC)CC)C(=O)NC(C)C
• InChI: InChI=1/C29H42N4O6/c1-7-21(8-2)27(34)39-18-32-13-9-11-22(15-32)26-24(17-38-29(36)31-20(5)6)23(25-12-10-14-33(25)26)16-37-28(35)30-19(3)4/h9,11,13,15,19-21H,7-8,10,12,14,16-18H2,1-6H3,(H-,30,31,35,36)/p+1

Potential Energy
Epot(MMFF94)=39.7103 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.685 g/mol
• logS: -4.57708
• SlogP: 5.66047
• Reactive groups: 0

Topological Properties

• Globularity: 0.165364
• Sterimol/B1: 2.20735
• Sterimol/B2: 4.90941
• Sterimol/B3: 7.61707
• Sterimol/B4: 10.3201
• Sterimol/L: 18.4343

Surface and Volume Properties

• Accessible surface: 920.385
• Positive charged surface: 678.835
• Negative charged surface: 241.55
• Volume: 543.25
• Hydrophobic surface: 647.424
• Hydrophilic surface: 272.961

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