CHEMBLOCK-ZINC04727353

MMsINC code: MMs00574388

• Type: Neutral
• Formula: C₂₆H₃₁N₅O
• SMILES: O=C(N1CCN(CC1)c1nc(NC(C)c2ccccc2)c2c(n1)cccc2)C1CCCC1
• InChI: InChI=1/C26H31N5O/c1-19(20-9-3-2-4-10-20)27-24-22-13-7-8-14-23(22)28-26(29-24)31-17-15-30(16-18-31)25(32)21-11-5-6-12-21/h2-4,7-10,13-14,19,21H,5-6,11-12,15-18H2,1H3,(H,27,28,29)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=124.211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.568 g/mol
• logS: -6.42112
• SlogP: 4.7372
• Reactive groups: 0

Topological Properties

• Globularity: 0.0419084
• Sterimol/B1: 2.19226
• Sterimol/B2: 3.95654
• Sterimol/B3: 5.21177
• Sterimol/B4: 9.3637
• Sterimol/L: 20.6308

Surface and Volume Properties

• Accessible surface: 744.766
• Positive charged surface: 508.513
• Negative charged surface: 230.626
• Volume: 432.125
• Hydrophobic surface: 661.105
• Hydrophilic surface: 83.661

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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