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ENAMINE-ZINC03244572

 MMsINC code: MMs01326829
Type: Neutral
Formula: C25H33N3O4
SMILES:   O1CCN(CC1)c1cc(OCC)c(NC(=O)CN2CCc3c(C2)cccc3)cc1OCC
InChI:   InChI=1/C25H33N3O4/c1-3-31-23-16-22(28-11-13-30-14-12-28)24(32-4-2)15-21(23)26-25(29)18-27-10-9-19-7-5-6-8-20(19)17-27/h5-8,15-16H,3-4,9-14,17-18H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.556 g/mol  logS: -4.4107  SlogP: 3.58377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815395  Sterimol/B1: 1.97034  Sterimol/B2: 2.63972  Sterimol/B3: 5.95956
  Sterimol/B4: 11.7187  Sterimol/L: 18.9297 
 
 Surface and Volume Properties
  Accessible surface: 786.351  Positive charged surface: 610.083  Negative charged surface: 176.268  Volume: 433.5
  Hydrophobic surface: 676.914  Hydrophilic surface: 109.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01326830
ENAMINE-ZINC03244572