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ENAMINE-ZINC03472172

 MMsINC code: MMs01461722
Type: Neutral
Formula: C23H20N2O5
SMILES:   O1c2c(cccc2)C(=O)C=C1C(OCC(=O)N(CCC#N)c1cc(cc(c1)C)C)=O
InChI:   InChI=1/C23H20N2O5/c1-15-10-16(2)12-17(11-15)25(9-5-8-24)22(27)14-29-23(28)21-13-19(26)18-6-3-4-7-20(18)30-21/h3-4,6-7,10-13H,5,9,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -6.28633  SlogP: 3.25252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0699704  Sterimol/B1: 2.13442  Sterimol/B2: 2.94171  Sterimol/B3: 7.11378
  Sterimol/B4: 9.92103  Sterimol/L: 18.3991 
 
 Surface and Volume Properties
  Accessible surface: 709.734  Positive charged surface: 404.031  Negative charged surface: 305.704  Volume: 382.625
  Hydrophobic surface: 512.35  Hydrophilic surface: 197.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.