PUBCHEM-ZINC05015236

MMsINC code: MMs03189747

• Type: Neutral
• Formula: C₂₂H₂₆N₄O₄
• SMILES: O1CCCC1CNC(=O)Cn1cc(c2c1cccc2)\C=C(/C(=O)NCCOC)\C#N
• InChI: InChI=1/C22H26N4O4/c1-29-10-8-24-22(28)16(12-23)11-17-14-26(20-7-3-2-6-19(17)20)15-21(27)25-13-18-5-4-9-30-18/h2-3,6-7,11,14,18H,4-5,8-10,13,15H2,1H3,(H,24,28)(H,25,27)/b16-11+/t18-/m1/s1

Potential Energy
Epot(MMFF94)=84.8213 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.474 g/mol
• logS: -3.61793
• SlogP: 1.87248
• Reactive groups: 0

Topological Properties

• Globularity: 0.0367538
• Sterimol/B1: 1.969
• Sterimol/B2: 2.67375
• Sterimol/B3: 4.50134
• Sterimol/B4: 12.4339
• Sterimol/L: 18.6442

Surface and Volume Properties

• Accessible surface: 744.16
• Positive charged surface: 523.884
• Negative charged surface: 214.867
• Volume: 397.625
• Hydrophobic surface: 588.649
• Hydrophilic surface: 155.511

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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