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ENAMINE-ZINC04949622

 MMsINC code: MMs01569509
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C(=O)c1ccccc1NC(=O)Cc1ccccc1)CC(=O)NC(C(C)C)C
InChI:   InChI=1/C22H26N2O4/c1-15(2)16(3)23-21(26)14-28-22(27)18-11-7-8-12-19(18)24-20(25)13-17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,23,26)(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.0286  SlogP: 3.18527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333849  Sterimol/B1: 2.44905  Sterimol/B2: 2.61505  Sterimol/B3: 4.71164
  Sterimol/B4: 8.8858  Sterimol/L: 20.9687 
 
 Surface and Volume Properties
  Accessible surface: 710.998  Positive charged surface: 450.727  Negative charged surface: 260.271  Volume: 378.375
  Hydrophobic surface: 555.484  Hydrophilic surface: 155.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules: no related molecules available.