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ENAMINE-ZINC05262014

 MMsINC code: MMs01603327
Type: Neutral
Formula: C23H26N3O3+
SMILES:   O1CCN(CC1)C(=O)\C(=C\c1ccccc1OC(C)C)\c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C23H25N3O3/c1-16(2)29-21-10-6-3-7-17(21)15-18(23(27)26-11-13-28-14-12-26)22-24-19-8-4-5-9-20(19)25-22/h3-10,15-16H,11-14H2,1-2H3,(H,24,25)/p+1/b18-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -4.93174  SlogP: 3.1686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.38054  Sterimol/B1: 2.28066  Sterimol/B2: 3.81935  Sterimol/B3: 8.56986
  Sterimol/B4: 9.2302  Sterimol/L: 13.7825 
 
 Surface and Volume Properties
  Accessible surface: 645.341  Positive charged surface: 438.097  Negative charged surface: 207.243  Volume: 389
  Hydrophobic surface: 537.608  Hydrophilic surface: 107.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01603328
ENAMINE-ZINC05262014