NCID-ZINC01716584

MMsINC code: MMs02342187

• Type: Neutral
• Formula: C₂₂H₃₁N₆+
• SMILES: [NH+](CCCC(Nc1ncnc2nc(cnc12)-c1ccccc1C)C)(CC)CC
• InChI: InChI=1/C22H30N6/c1-5-28(6-2)13-9-11-17(4)26-21-20-22(25-15-24-21)27-19(14-23-20)18-12-8-7-10-16(18)3/h7-8,10,12,14-15,17H,5-6,9,11,13H2,1-4H3,(H,24,25,26,27)/p+1/t17-/m0/s1

Potential Energy
Epot(MMFF94)=88.266 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.532 g/mol
• logS: -5.05949
• SlogP: 2.90052
• Reactive groups: 0

Topological Properties

• Globularity: 0.0655215
• Sterimol/B1: 2.20065
• Sterimol/B2: 4.65372
• Sterimol/B3: 6.17743
• Sterimol/B4: 7.0962
• Sterimol/L: 18.8276

Surface and Volume Properties

• Accessible surface: 731.194
• Positive charged surface: 536.092
• Negative charged surface: 191.669
• Volume: 404
• Hydrophobic surface: 555.593
• Hydrophilic surface: 175.601

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 1
• 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: 1