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PUBCHEM-ZINC06396828

 MMsINC code: MMs03706216
Type: Neutral
Formula: C25H26N2O2
SMILES:   Oc1ccc(cc1\C=N\c1cc(NC(=O)CCCC)ccc1)Cc1ccccc1
InChI:   InChI=1/C25H26N2O2/c1-2-3-12-25(29)27-23-11-7-10-22(17-23)26-18-21-16-20(13-14-24(21)28)15-19-8-5-4-6-9-19/h4-11,13-14,16-18,28H,2-3,12,15H2,1H3,(H,27,29)/b26-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -6.50571  SlogP: 5.86227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299289  Sterimol/B1: 2.18779  Sterimol/B2: 3.07012  Sterimol/B3: 4.61026
  Sterimol/B4: 9.26115  Sterimol/L: 21.6714 
 
 Surface and Volume Properties
  Accessible surface: 726.764  Positive charged surface: 478.607  Negative charged surface: 248.156  Volume: 397.375
  Hydrophobic surface: 611.022  Hydrophilic surface: 115.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.