ASINEX-ZINC04148879

MMsINC code: MMs00310829

• Type: Neutral
• Formula: C₂₄H₂₃N₅O₂
• SMILES: Oc1n[nH]c(C)c1C(C1C(=NNC1=O)C)c1c2c(n(c1)Cc1ccccc1)cccc2
• InChI: InChI=1/C24H23N5O2/c1-14-20(23(30)27-25-14)22(21-15(2)26-28-24(21)31)18-13-29(12-16-8-4-3-5-9-16)19-11-7-6-10-17(18)19/h3-11,13,20,22H,12H2,1-2H3,(H,27,30)(H2,26,28,31)/t20-,22-/m0/s1

Potential Energy
Epot(MMFF94)=102.226 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.481 g/mol
• logS: -4.33621
• SlogP: 3.94692
• Reactive groups: 0

Topological Properties

• Globularity: 0.298423
• Sterimol/B1: 2.28068
• Sterimol/B2: 3.31367
• Sterimol/B3: 7.31271
• Sterimol/B4: 7.97682
• Sterimol/L: 14.7917

Surface and Volume Properties

• Accessible surface: 634.358
• Positive charged surface: 358.511
• Negative charged surface: 273.62
• Volume: 395.125
• Hydrophobic surface: 432.979
• Hydrophilic surface: 201.379

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1