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NCID-ZINC04900683

 MMsINC code: MMs02415151
Type: Neutral
Formula: C28H42N2O4
SMILES:   O(C)c1cc(ccc1OC)CN1CCCN(Cc2cc(OC)c(OC)cc2)C1CCCCCC
InChI:   InChI=1/C28H42N2O4/c1-6-7-8-9-11-28-29(20-22-12-14-24(31-2)26(18-22)33-4)16-10-17-30(28)21-23-13-15-25(32-3)27(19-23)34-5/h12-15,18-19,28H,6-11,16-17,20-21H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.654 g/mol  logS: -5.94484  SlogP: 6.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122196  Sterimol/B1: 2.496  Sterimol/B2: 4.34786  Sterimol/B3: 4.70742
  Sterimol/B4: 12.0751  Sterimol/L: 18.9991 
 
 Surface and Volume Properties
  Accessible surface: 812.872  Positive charged surface: 662.942  Negative charged surface: 149.93  Volume: 491.875
  Hydrophobic surface: 744.086  Hydrophilic surface: 68.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.