ASINEX-ZINC05043777

MMsINC code: MMs00439854

• Type: Neutral
• Formula: C₂₂H₂₉N₃O₄
• SMILES: O1CCN(CC1)CCCNC(=O)/C(/NC(=O)c1ccccc1)=C/C(O\C=C/C)=C
• InChI: InChI=1/C22H29N3O4/c1-3-14-29-18(2)17-20(24-21(26)19-8-5-4-6-9-19)22(27)23-10-7-11-25-12-15-28-16-13-25/h3-6,8-9,14,17H,2,7,10-13,15-16H2,1H3,(H,23,27)(H,24,26)/b14-3-,20-17-

Potential Energy
Epot(MMFF94)=149.233 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.491 g/mol
• logS: -3.43713
• SlogP: 2.2027
• Reactive groups: 1

Topological Properties

• Globularity: 0.0582841
• Sterimol/B1: 2.08202
• Sterimol/B2: 5.6823
• Sterimol/B3: 5.7409
• Sterimol/B4: 6.85746
• Sterimol/L: 18.569

Surface and Volume Properties

• Accessible surface: 697.012
• Positive charged surface: 470.01
• Negative charged surface: 227.001
• Volume: 396.375
• Hydrophobic surface: 567.676
• Hydrophilic surface: 129.336

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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