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PUBCHEM-ZINC05762488

 MMsINC code: MMs03375860
Type: Neutral
Formula: C22H34N2O4
SMILES:   O(C(C)(C)C)C(=O)C(NC(=O)C1CC(N(O)C1(C)C)(C)C)Cc1ccccc1
InChI:   InChI=1/C22H34N2O4/c1-20(2,3)28-19(26)17(13-15-11-9-8-10-12-15)23-18(25)16-14-21(4,5)24(27)22(16,6)7/h8-12,16-17,27H,13-14H2,1-7H3,(H,23,25)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.524 g/mol  logS: -3.96854  SlogP: 3.32387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114646  Sterimol/B1: 2.37734  Sterimol/B2: 2.54427  Sterimol/B3: 4.85419
  Sterimol/B4: 10.1817  Sterimol/L: 15.4984 
 
 Surface and Volume Properties
  Accessible surface: 659.521  Positive charged surface: 437.286  Negative charged surface: 222.236  Volume: 401.125
  Hydrophobic surface: 489.396  Hydrophilic surface: 170.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.