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NIH-ZINC04388795

 MMsINC code: MMs02535126
Type: Neutral
Formula: C22H40N4O5
SMILES:   O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)NC(C(CC)C)C(=O)N1CCCC1C(=O)N
InChI:   InChI=1/C22H40N4O5/c1-8-13(3)16(25-21(30)31-22(5,6)7)19(28)24-17(14(4)9-2)20(29)26-12-10-11-15(26)18(23)27/h13-17H,8-12H2,1-7H3,(H2,23,27)(H,24,28)(H,25,30)/t13-,14-,15+,16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=139.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.585 g/mol  logS: -4.38359  SlogP: 1.933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900296  Sterimol/B1: 2.78374  Sterimol/B2: 2.91148  Sterimol/B3: 6.33104
  Sterimol/B4: 7.79094  Sterimol/L: 18.9145 
 
 Surface and Volume Properties
  Accessible surface: 719.868  Positive charged surface: 511.412  Negative charged surface: 208.457  Volume: 441.5
  Hydrophobic surface: 470.782  Hydrophilic surface: 249.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.