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ENAMINE-ZINC06566870

 MMsINC code: MMs01675837
Type: Neutral
Formula: C23H21N3O2
SMILES:   o1cccc1CNC(=O)\C(=C\c1ccc(cc1)CC)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H21N3O2/c1-2-16-9-11-17(12-10-16)14-19(23(27)24-15-18-6-5-13-28-18)22-25-20-7-3-4-8-21(20)26-22/h3-14H,2,15H2,1H3,(H,24,27)(H,25,26)/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -6.57445  SlogP: 4.84167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067941  Sterimol/B1: 2.54805  Sterimol/B2: 4.78768  Sterimol/B3: 5.11285
  Sterimol/B4: 7.26735  Sterimol/L: 18.1137 
 
 Surface and Volume Properties
  Accessible surface: 663.743  Positive charged surface: 381.461  Negative charged surface: 282.282  Volume: 364.375
  Hydrophobic surface: 550.749  Hydrophilic surface: 112.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.