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PUBCHEM-ZINC06186601

 MMsINC code: MMs03587703
Type: Neutral
Formula: C22H26N4O4
SMILES:   OCC(NC(=O)Cc1ccncc1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C22H26N4O4/c1-16(28)18-2-4-19(5-3-18)25-10-12-26(13-11-25)22(30)20(15-27)24-21(29)14-17-6-8-23-9-7-17/h2-9,20,27H,10-15H2,1H3,(H,24,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -2.38124  SlogP: 0.65257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665037  Sterimol/B1: 3.09639  Sterimol/B2: 3.84819  Sterimol/B3: 4.77247
  Sterimol/B4: 8.18851  Sterimol/L: 20.4495 
 
 Surface and Volume Properties
  Accessible surface: 708.761  Positive charged surface: 506.468  Negative charged surface: 202.293  Volume: 392.25
  Hydrophobic surface: 534.441  Hydrophilic surface: 174.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.