NCID-ZINC05085971

MMsINC code: MMs02439136

• Type: Neutral
• Formula: C₂₁H₂₄N₇O₆+
• SMILES: O=C1NC(=NC=2NCC3[N+](C1=2)=CN(CC3)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H23N7O6/c22-21-25-17-16(19(32)26-21)28-10-27(8-7-13(28)9-23-17)12-3-1-11(2-4-12)18(31)24-14(20(33)34)5-6-15(29)30/h1-4,10,13-14H,5-9H2,(H6-,22,23,24,25,26,29,30,31,32,33,34)/p+1/t13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=98.8445 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.466 g/mol
• logS: -3.27312
• SlogP: -1.4293
• Reactive groups: 0

Topological Properties

• Globularity: 0.0620657
• Sterimol/B1: 2.42614
• Sterimol/B2: 4.37977
• Sterimol/B3: 5.17795
• Sterimol/B4: 8.92795
• Sterimol/L: 18.5488

Surface and Volume Properties

• Accessible surface: 725.134
• Positive charged surface: 489.77
• Negative charged surface: 235.364
• Volume: 403.875
• Hydrophobic surface: 284.807
• Hydrophilic surface: 440.327

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0