ENAMINE-ZINC03333721

MMsINC code: MMs01378394

• Type: Neutral
• Formula: C₁₉H₂₂N₄O₂
• SMILES: O=C(NNC(=O)CCCc1c2c([nH]c1)cccc2)Cc1n(ccc1)C
• InChI: InChI=1/C19H22N4O2/c1-23-11-5-7-15(23)12-19(25)22-21-18(24)10-4-6-14-13-20-17-9-3-2-8-16(14)17/h2-3,5,7-9,11,13,20H,4,6,10,12H2,1H3,(H,21,24)(H,22,25)

Potential Energy
Epot(MMFF94)=66.2287 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.411 g/mol
• logS: -2.57008
• SlogP: 2.57834
• Reactive groups: 0

Topological Properties

• Globularity: 0.0304607
• Sterimol/B1: 2.60636
• Sterimol/B2: 2.87341
• Sterimol/B3: 4.20704
• Sterimol/B4: 6.57545
• Sterimol/L: 20.5247

Surface and Volume Properties

• Accessible surface: 648.572
• Positive charged surface: 424.787
• Negative charged surface: 219.995
• Volume: 335.375
• Hydrophobic surface: 480.199
• Hydrophilic surface: 168.373

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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