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PUBCHEM-ZINC02895097

 MMsINC code: MMs02955604
Type: Neutral
Formula: C35H40N4O2
SMILES:   Oc1cc(N(CC)CC)ccc1\C=N\c1ccc(cc1)Cc1ccc(\N=C\c2ccc(N(CC)CC)c
c2O)cc1
InChI:   InChI=1/C35H40N4O2/c1-5-38(6-2)32-19-13-28(34(40)22-32)24-36-30-15-9-26(10-16-30)21-27-11-17-31(18-12-27)37-25-29-14-20-33(23-35(29)41)39(7-3)8-4/h9-20,22-25,40-41H,5-8,21H2,1-4H3/b36-24+,37-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.731 g/mol  logS: -7.7905  SlogP: 7.88217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285967  Sterimol/B1: 4.20637  Sterimol/B2: 4.44903  Sterimol/B3: 5.98772
  Sterimol/B4: 7.12831  Sterimol/L: 28.5095 
 
 Surface and Volume Properties
  Accessible surface: 974.294  Positive charged surface: 665.339  Negative charged surface: 308.955  Volume: 574.875
  Hydrophobic surface: 753.381  Hydrophilic surface: 220.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.