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ENAMINE-ZINC03273434

 MMsINC code: MMs01343972
Type: Neutral
Formula: C23H22N2O4
SMILES:   O1CCCC1CNC(=O)COC(=O)c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C23H22N2O4/c26-22(24-14-17-9-6-12-28-17)15-29-23(27)19-13-21(16-7-2-1-3-8-16)25-20-11-5-4-10-18(19)20/h1-5,7-8,10-11,13,17H,6,9,12,14-15H2,(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -5.61792  SlogP: 3.3538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137329  Sterimol/B1: 2.546  Sterimol/B2: 3.14323  Sterimol/B3: 3.46726
  Sterimol/B4: 11.6457  Sterimol/L: 18.9895 
 
 Surface and Volume Properties
  Accessible surface: 701.834  Positive charged surface: 440.732  Negative charged surface: 250.031  Volume: 372.125
  Hydrophobic surface: 590.709  Hydrophilic surface: 111.125
 
 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.