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CHEMBRIDGE-ZINC02967231

 MMsINC code: MMs00743914
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(CCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc(cc1)C(C)C)C
InChI:   InChI=1/C22H26N2O3/c1-16(2)18-11-9-17(10-12-18)15-20(22(26)23-13-14-27-3)24-21(25)19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3,(H,23,26)(H,24,25)/b20-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -5.68985  SlogP: 3.3435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656132  Sterimol/B1: 2.91093  Sterimol/B2: 4.9572  Sterimol/B3: 4.96223
  Sterimol/B4: 7.57105  Sterimol/L: 18.0631 
 
 Surface and Volume Properties
  Accessible surface: 674.828  Positive charged surface: 450.331  Negative charged surface: 224.498  Volume: 374.75
  Hydrophobic surface: 568.633  Hydrophilic surface: 106.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.