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ENAMINE-ZINC05271602

 MMsINC code: MMs01606839
Type: Neutral
Formula: C22H24N4O4
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C(OC(=O)c2nc3n(c2)C=CC(=C3)C)C)cc1
InChI:   InChI=1/C22H24N4O4/c1-15-7-8-26-14-19(24-20(26)13-15)22(28)30-16(2)21(27)23-17-3-5-18(6-4-17)25-9-11-29-12-10-25/h3-8,13-14,16H,9-12H2,1-2H3,(H,23,27)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.458 g/mol  logS: -4.0233  SlogP: 2.7913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026311  Sterimol/B1: 2.37595  Sterimol/B2: 2.57339  Sterimol/B3: 4.3376
  Sterimol/B4: 8.61781  Sterimol/L: 21.7815 
 
 Surface and Volume Properties
  Accessible surface: 709.775  Positive charged surface: 462.502  Negative charged surface: 247.274  Volume: 385.5
  Hydrophobic surface: 555.253  Hydrophilic surface: 154.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.