CHEMBLOCK-ZINC04721762

MMsINC code: MMs00573466

• Type: Neutral
• Formula: C₂₀H₂₆N₄O₂
• SMILES: OC1CCC2C(CC3N(C2)Cc2c([nH]c4c2cccc4)C3)C1C(=O)NN
• InChI: InChI=1/C20H26N4O2/c21-23-20(26)19-14-7-12-8-17-15(13-3-1-2-4-16(13)22-17)10-24(12)9-11(14)5-6-18(19)25/h1-4,11-12,14,18-19,22,25H,5-10,21H2,(H,23,26)/t11-,12-,14+,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=512.146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.454 g/mol
• logS: -2.7511
• SlogP: 1.55787
• Reactive groups: 0

Topological Properties

• Globularity: 0.142178
• Sterimol/B1: 3.06901
• Sterimol/B2: 3.50083
• Sterimol/B3: 4.68047
• Sterimol/B4: 6.10906
• Sterimol/L: 15.5566

Surface and Volume Properties

• Accessible surface: 559.081
• Positive charged surface: 413.689
• Negative charged surface: 139.828
• Volume: 328
• Hydrophobic surface: 408.623
• Hydrophilic surface: 150.458

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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