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PUBCHEM-ZINC05585856

 MMsINC code: MMs03314558
Type: Neutral
Formula: C25H28N2O
SMILES:   O(CC)c1ccc(\N=C\C=C\C2=C3N(CCC2)c2c(cccc2)C3(C)C)cc1
InChI:   InChI=1/C25H28N2O/c1-4-28-21-15-13-20(14-16-21)26-17-7-9-19-10-8-18-27-23-12-6-5-11-22(23)25(2,3)24(19)27/h5-7,9,11-17H,4,8,10,18H2,1-3H3/b9-7+,26-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.512 g/mol  logS: -5.54778  SlogP: 6.1895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248612  Sterimol/B1: 3.38233  Sterimol/B2: 3.50055  Sterimol/B3: 3.81294
  Sterimol/B4: 7.19383  Sterimol/L: 21.5744 
 
 Surface and Volume Properties
  Accessible surface: 693.469  Positive charged surface: 459.053  Negative charged surface: 234.416  Volume: 391
  Hydrophobic surface: 600.649  Hydrophilic surface: 92.82
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.