NCID-ZINC05085969

MMsINC code: MMs02439134

• 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)=98.6694 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: 0.0409942
• Sterimol/B1: 2.47372
• Sterimol/B2: 3.27489
• Sterimol/B3: 4.99449
• Sterimol/B4: 9.05591
• Sterimol/L: 18.3498

Surface and Volume Properties

• Accessible surface: 724.546
• Positive charged surface: 489.613
• Negative charged surface: 234.933
• Volume: 405
• Hydrophobic surface: 284.943
• Hydrophilic surface: 439.603

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