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NCID-ZINC05608662

 MMsINC code: MMs02480362
Type: Neutral
Formula: C22H26N4O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)C1N(CCC1)C(OCc1ccccc1)=O)C(=O)NN
InChI:   InChI=1/C22H26N4O5/c23-25-20(28)18(13-15-8-10-17(27)11-9-15)24-21(29)19-7-4-12-26(19)22(30)31-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19,27H,4,7,12-14,23H2,(H,24,29)(H,25,28)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.473 g/mol  logS: -3.9527  SlogP: 1.47697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164263  Sterimol/B1: 3.40215  Sterimol/B2: 6.21131  Sterimol/B3: 6.21144
  Sterimol/B4: 6.8566  Sterimol/L: 17.4516 
 
 Surface and Volume Properties
  Accessible surface: 731.59  Positive charged surface: 474.221  Negative charged surface: 257.369  Volume: 403.75
  Hydrophobic surface: 514.182  Hydrophilic surface: 217.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.