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ENAMINE-ZINC06882125

 MMsINC code: MMs01710707
Type: Neutral
Formula: C20H25N3O5
SMILES:   o1nc(C)c(C(OCC(=O)N(CCC)CC(=O)Nc2ccccc2C)=O)c1C
InChI:   InChI=1/C20H25N3O5/c1-5-10-23(11-17(24)21-16-9-7-6-8-13(16)2)18(25)12-27-20(26)19-14(3)22-28-15(19)4/h6-9H,5,10-12H2,1-4H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -3.7922  SlogP: 2.63396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114074  Sterimol/B1: 2.37332  Sterimol/B2: 3.46667  Sterimol/B3: 5.42151
  Sterimol/B4: 10.7432  Sterimol/L: 17.8294 
 
 Surface and Volume Properties
  Accessible surface: 705.636  Positive charged surface: 416.055  Negative charged surface: 289.581  Volume: 372.375
  Hydrophobic surface: 564.004  Hydrophilic surface: 141.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.