ASINEX-ZINC04848173

MMsINC code: MMs00378559

• Type: Neutral
• Formula: C₂₃H₃₄N₆O₂
• SMILES: O=C1Nc2c(C=C1CN(C(CCC)c1nnnn1C(C)(C)C)CCCO)cccc2C
• InChI: InChI=1/C23H34N6O2/c1-6-9-19(21-25-26-27-29(21)23(3,4)5)28(12-8-13-30)15-18-14-17-11-7-10-16(2)20(17)24-22(18)31/h7,10-11,14,19,30H,6,8-9,12-13,15H2,1-5H3,(H,24,31)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=149.293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.565 g/mol
• logS: -3.75251
• SlogP: 3.70482
• Reactive groups: 0

Topological Properties

• Globularity: 0.467475
• Sterimol/B1: 2.30458
• Sterimol/B2: 2.53105
• Sterimol/B3: 8.11476
• Sterimol/B4: 10.8529
• Sterimol/L: 12.8594

Surface and Volume Properties

• Accessible surface: 639.688
• Positive charged surface: 417.286
• Negative charged surface: 191.325
• Volume: 419
• Hydrophobic surface: 469.267
• Hydrophilic surface: 170.421

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 1