NCID-ZINC05852805

MMsINC code: MMs02508232

• Type: Neutral
• Formula: C₂₉H₄₃N₄O₆+
• SMILES: O(Cc1c(n2c(CCC2)c1COC(=O)NC(C)C)-c1cc[n+](cc1)COC(=O)C(CC)CC)C(=O)NC(C)C
• InChI: InChI=1/C29H42N4O6/c1-7-21(8-2)27(34)39-18-32-14-11-22(12-15-32)26-24(17-38-29(36)31-20(5)6)23(25-10-9-13-33(25)26)16-37-28(35)30-19(3)4/h11-12,14-15,19-21H,7-10,13,16-18H2,1-6H3,(H-,30,31,35,36)/p+1

Potential Energy
Epot(MMFF94)=36.4998 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: 0.0502892
• Sterimol/B1: 2.72756
• Sterimol/B2: 5.07702
• Sterimol/B3: 6.88001
• Sterimol/B4: 8.95144
• Sterimol/L: 23.6314

Surface and Volume Properties

• Accessible surface: 953.431
• Positive charged surface: 707.658
• Negative charged surface: 245.774
• Volume: 544.25
• Hydrophobic surface: 658.973
• Hydrophilic surface: 294.458

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