ENAMINE-ZINC05269243

MMsINC code: MMs01606326

• Type: Neutral
• Formula: C₂₂H₂₈N₈+2
• SMILES: [nH+]1c2c([nH]c1C([NH2+]Cc1nc(nc(n1)N)Nc1ccc(cc1)C)C(C)C)cccc2
• InChI: InChI=1/C22H26N8/c1-13(2)19(20-26-16-6-4-5-7-17(16)27-20)24-12-18-28-21(23)30-22(29-18)25-15-10-8-14(3)9-11-15/h4-11,13,19,24H,12H2,1-3H3,(H,26,27)(H3,23,25,28,29,30)/p+2/t19-/m0/s1

Potential Energy
Epot(MMFF94)=26.5928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.522 g/mol
• logS: -5.74251
• SlogP: 2.62382
• Reactive groups: 0

Topological Properties

• Globularity: 0.0687035
• Sterimol/B1: 3.85319
• Sterimol/B2: 4.31472
• Sterimol/B3: 6.52761
• Sterimol/B4: 6.53717
• Sterimol/L: 19.3058

Surface and Volume Properties

• Accessible surface: 747.288
• Positive charged surface: 510.425
• Negative charged surface: 236.863
• Volume: 406.875
• Hydrophobic surface: 514.884
• Hydrophilic surface: 232.404

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 3
• 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