NCID-ZINC01699629

MMsINC code: MMs02329633

• Type: Neutral
• Formula: C₂₈H₃₅N₆+
• SMILES: [NH+](CCCC(Nc1cc(nc2nc(c(nc12)-c1ccccc1)-c1ccccc1)N)C)(CC)CC
• InChI: InChI=1/C28H34N6/c1-4-34(5-2)18-12-13-20(3)30-23-19-24(29)31-28-27(23)32-25(21-14-8-6-9-15-21)26(33-28)22-16-10-7-11-17-22/h6-11,14-17,19-20H,4-5,12-13,18H2,1-3H3,(H3,29,30,31,33)/p+1/t20-/m1/s1

Potential Energy
Epot(MMFF94)=120.826 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.63 g/mol
• logS: -7.01319
• SlogP: 4.4463
• Reactive groups: 0

Topological Properties

• Globularity: 0.143184
• Sterimol/B1: 2.18214
• Sterimol/B2: 3.6976
• Sterimol/B3: 7.5916
• Sterimol/B4: 10.3934
• Sterimol/L: 19.5799

Surface and Volume Properties

• Accessible surface: 825.903
• Positive charged surface: 579.442
• Negative charged surface: 244.511
• Volume: 481.75
• Hydrophobic surface: 618.239
• Hydrophilic surface: 207.664

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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