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ENAMINE-ZINC04525297

 MMsINC code: MMs01546175
Type: Neutral
Formula: C22H18N2O3
SMILES:   O=C1N(N=C(c2c1cccc2)C(OCc1c2c(ccc1)cccc2)=O)CC
InChI:   InChI=1/C22H18N2O3/c1-2-24-21(25)19-13-6-5-12-18(19)20(23-24)22(26)27-14-16-10-7-9-15-8-3-4-11-17(15)16/h3-13H,2,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.397 g/mol  logS: -6.46662  SlogP: 4.0294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130794  Sterimol/B1: 2.04878  Sterimol/B2: 2.57081  Sterimol/B3: 3.44044
  Sterimol/B4: 9.50604  Sterimol/L: 17.4348 
 
 Surface and Volume Properties
  Accessible surface: 629.377  Positive charged surface: 355.584  Negative charged surface: 262.465  Volume: 343
  Hydrophobic surface: 528.297  Hydrophilic surface: 101.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.