ASINEX-ZINC04450974

MMsINC code: MMs00336474

• Type: Neutral
• Formula: C₂₀H₂₁N₅O₂
• SMILES: Oc1n[nH]c(C)c1C(C1C(=NNC1=O)C)c1c2c(n(c1)CC=C)cccc2
• InChI: InChI=1/C20H21N5O2/c1-4-9-25-10-14(13-7-5-6-8-15(13)25)18(16-11(2)21-23-19(16)26)17-12(3)22-24-20(17)27/h4-8,10,16,18H,1,9H2,2-3H3,(H,23,26)(H2,22,24,27)/t16-,18-/m0/s1

Potential Energy
Epot(MMFF94)=86.3111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.421 g/mol
• logS: -3.06454
• SlogP: 3.08462
• Reactive groups: 0

Topological Properties

• Globularity: 0.419832
• Sterimol/B1: 2.08712
• Sterimol/B2: 3.92484
• Sterimol/B3: 6.86754
• Sterimol/B4: 7.75329
• Sterimol/L: 12.2572

Surface and Volume Properties

• Accessible surface: 579.654
• Positive charged surface: 336.529
• Negative charged surface: 240.899
• Volume: 345.375
• Hydrophobic surface: 331.33
• Hydrophilic surface: 248.324

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