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ENAMINE-ZINC03168847

 MMsINC code: MMs01293582
Type: Neutral
Formula: C28H34N4O
SMILES:   O1CCN(CC1)C=1/C(/CCC=1\C=N\N1CCN(CC1)c1ccc(cc1)C)=C\c1ccccc1
InChI:   InChI=1/C28H34N4O/c1-23-7-11-27(12-8-23)30-13-15-32(16-14-30)29-22-26-10-9-25(21-24-5-3-2-4-6-24)28(26)31-17-19-33-20-18-31/h2-8,11-12,21-22H,9-10,13-20H2,1H3/b25-21+,29-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.607 g/mol  logS: -4.80156  SlogP: 4.56652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643864  Sterimol/B1: 2.52996  Sterimol/B2: 4.91559  Sterimol/B3: 6.16167
  Sterimol/B4: 6.52803  Sterimol/L: 22.2201 
 
 Surface and Volume Properties
  Accessible surface: 774.556  Positive charged surface: 560.686  Negative charged surface: 213.87  Volume: 460.25
  Hydrophobic surface: 724.133  Hydrophilic surface: 50.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.