ENAMINE-ZINC06551668

MMsINC code: MMs01671767

• Type: Neutral
• Formula: C₂₁H₂₂N₂O₄
• SMILES: O(C(=O)c1ccc(cc1)\C=N\OCC(=O)NC1CCCc2c1cccc2)C
• InChI: InChI=1/C21H22N2O4/c1-26-21(25)17-11-9-15(10-12-17)13-22-27-14-20(24)23-19-8-4-6-16-5-2-3-7-18(16)19/h2-3,5,7,9-13,19H,4,6,8,14H2,1H3,(H,23,24)/b22-13+/t19-/m1/s1

Potential Energy
Epot(MMFF94)=96.6057 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.417 g/mol
• logS: -4.8416
• SlogP: 3.11297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0362561
• Sterimol/B1: 2.31246
• Sterimol/B2: 3.55579
• Sterimol/B3: 5.41267
• Sterimol/B4: 5.94257
• Sterimol/L: 21.5357

Surface and Volume Properties

• Accessible surface: 684.328
• Positive charged surface: 463.802
• Negative charged surface: 220.526
• Volume: 354.5
• Hydrophobic surface: 567.952
• Hydrophilic surface: 116.376

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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