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ENAMINE-ZINC03395384

 MMsINC code: MMs01416580
Type: Neutral
Formula: C21H26N2O5
SMILES:   O=C1N(CC(OCC(=O)Nc2ccccc2C(C)C)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C21H26N2O5/c1-13(2)14-7-5-6-10-17(14)22-18(24)12-28-19(25)11-23-20(26)15-8-3-4-9-16(15)21(23)27/h5-7,10,13,15-16H,3-4,8-9,11-12H2,1-2H3,(H,22,24)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -4.88456  SlogP: 2.4669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.036931  Sterimol/B1: 2.54688  Sterimol/B2: 2.62479  Sterimol/B3: 5.51322
  Sterimol/B4: 7.36404  Sterimol/L: 19.749 
 
 Surface and Volume Properties
  Accessible surface: 679.873  Positive charged surface: 449.048  Negative charged surface: 230.825  Volume: 368.375
  Hydrophobic surface: 492.349  Hydrophilic surface: 187.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.