PUBCHEM-ZINC06136156

MMsINC code: MMs03556497

• Type: Neutral
• Formula: C₂₁H₂₆N₄O₄
• SMILES: O(CCCNC(=O)Cn1cc(c2c1cccc2)\C=C(/C(=O)NCCOC)\C#N)C
• InChI: InChI=1/C21H26N4O4/c1-28-10-5-8-23-20(26)15-25-14-17(18-6-3-4-7-19(18)25)12-16(13-22)21(27)24-9-11-29-2/h3-4,6-7,12,14H,5,8-11,15H2,1-2H3,(H,23,26)(H,24,27)/b16-12-

Potential Energy
Epot(MMFF94)=74.723 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.463 g/mol
• logS: -3.26732
• SlogP: 1.72998
• Reactive groups: 0

Topological Properties

• Globularity: 0.053771
• Sterimol/B1: 2.72357
• Sterimol/B2: 3.9711
• Sterimol/B3: 4.94454
• Sterimol/B4: 10.2684
• Sterimol/L: 21.868

Surface and Volume Properties

• Accessible surface: 753.293
• Positive charged surface: 559.008
• Negative charged surface: 189.545
• Volume: 391.375
• Hydrophobic surface: 595.812
• Hydrophilic surface: 157.481

Pharmacophoric Properties

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