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PUBCHEM-ZINC01066218

 MMsINC code: MMs02763385
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(c1ccc(\N=C\2/c3c(N(CN4CCCCC4)C/2=O)cccc3)cc1)c1ccccc1
InChI:   InChI=1/C26H25N3O2/c30-26-25(27-20-13-15-22(16-14-20)31-21-9-3-1-4-10-21)23-11-5-6-12-24(23)29(26)19-28-17-7-2-8-18-28/h1,3-6,9-16H,2,7-8,17-19H2/b27-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -5.99361  SlogP: 5.3897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074039  Sterimol/B1: 2.91654  Sterimol/B2: 2.92282  Sterimol/B3: 5.03652
  Sterimol/B4: 6.64709  Sterimol/L: 19.4031 
 
 Surface and Volume Properties
  Accessible surface: 675.327  Positive charged surface: 429.515  Negative charged surface: 245.812  Volume: 410
  Hydrophobic surface: 616.363  Hydrophilic surface: 58.964
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.