NCID-ZINC05852817

MMsINC code: MMs02508235

• Type: Neutral
• Formula: C₂₈H₄₁N₄O₆+
• SMILES: O(Cc1c(n2c(CCC2)c1COC(=O)NC(C)C)-c1cc[n+](cc1)COC(=O)CCCC)C(=O)NC(C)C
• InChI: InChI=1/C28H40N4O6/c1-6-7-10-25(33)38-18-31-14-11-21(12-15-31)26-23(17-37-28(35)30-20(4)5)22(24-9-8-13-32(24)26)16-36-27(34)29-19(2)3/h11-12,14-15,19-20H,6-10,13,16-18H2,1-5H3,(H-,29,30,34,35)/p+1

Potential Energy
Epot(MMFF94)=22.5076 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: 0.0428234
• Sterimol/B1: 3.00627
• Sterimol/B2: 4.77505
• Sterimol/B3: 6.15086
• Sterimol/B4: 9.56201
• Sterimol/L: 24.5536

Surface and Volume Properties

• Accessible surface: 949.59
• Positive charged surface: 717.841
• Negative charged surface: 231.749
• Volume: 530.125
• Hydrophobic surface: 660.898
• Hydrophilic surface: 288.692

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