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PUBCHEM-ZINC02133411

 MMsINC code: MMs02874483
Type: Neutral
Formula: C28H34N4O2
SMILES:   Oc1cc(N(CC)CC)ccc1\C=N\c1ccccc1\N=C\c1ccc(N(CC)CC)cc1O
InChI:   InChI=1/C28H34N4O2/c1-5-31(6-2)23-15-13-21(27(33)17-23)19-29-25-11-9-10-12-26(25)30-20-22-14-16-24(18-28(22)34)32(7-3)8-4/h9-20,33-34H,5-8H2,1-4H3/b29-19+,30-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.606 g/mol  logS: -5.67412  SlogP: 6.2914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684163  Sterimol/B1: 3.85085  Sterimol/B2: 4.59334  Sterimol/B3: 4.84117
  Sterimol/B4: 10.6584  Sterimol/L: 19.3069 
 
 Surface and Volume Properties
  Accessible surface: 821.277  Positive charged surface: 584.327  Negative charged surface: 236.95  Volume: 479.625
  Hydrophobic surface: 622.872  Hydrophilic surface: 198.405
 
 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: 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.