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NCID-ZINC04918435

 MMsINC code: MMs02416157
Type: Neutral
Formula: C34H36N2O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1)\C=N\CCCCCC\N=C\c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C34H36N2O2/c1(9-21-35-25-31-17-11-19-33(23-31)37-27-29-13-5-3-6-14-29)2-10-22-36-26-32-18-12-20-34(24-32)38-28-30-15-7-4-8-16-30/h3-8,11-20,23-26H,1-2,9-10,21-22,27-28H2/b35-25+,36-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.674 g/mol  logS: -7.82462  SlogP: 8.4758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150646  Sterimol/B1: 2.38844  Sterimol/B2: 3.24265  Sterimol/B3: 4.14101
  Sterimol/B4: 9.07281  Sterimol/L: 30.0269 
 
 Surface and Volume Properties
  Accessible surface: 1000.5  Positive charged surface: 651.921  Negative charged surface: 348.583  Volume: 535.75
  Hydrophobic surface: 944.397  Hydrophilic surface: 56.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.