PUBCHEM-ZINC06487275

MMsINC code: MMs03762100

• Type: Neutral
• Formula: C₁₈H₃₂N₆O₄P+
• SMILES: P(O)(O)(=O)COC(C[n+]1c2nc(nc(NCCCC3CCCCC3)c2[nH]c1)N)C
• InChI: InChI=1/C18H31N6O4P/c1-13(28-12-29(25,26)27)10-24-11-21-15-16(22-18(19)23-17(15)24)20-9-5-8-14-6-3-2-4-7-14/h11,13-14H,2-10,12H2,1H3,(H5,19,20,22,23,25,26,27)/p+1/t13-/m0/s1

Potential Energy
Epot(MMFF94)=-11.8006 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.466 g/mol
• logS: -4.79599
• SlogP: 1.3365
• Reactive groups: 0

Topological Properties

• Globularity: 0.057702
• Sterimol/B1: 4.18007
• Sterimol/B2: 4.68808
• Sterimol/B3: 5.08291
• Sterimol/B4: 5.25212
• Sterimol/L: 19.8915

Surface and Volume Properties

• Accessible surface: 715.827
• Positive charged surface: 582.999
• Negative charged surface: 132.828
• Volume: 396.75
• Hydrophobic surface: 426.765
• Hydrophilic surface: 289.062

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 4
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0