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ENAMINE-ZINC04160013

 MMsINC code: MMs01531914
Type: Neutral
Formula: C23H26N2O4
SMILES:   O1CCCOc2c1cc(cc2)-c1c(n[nH]c1C)-c1ccc(OCCCC)cc1O
InChI:   InChI=1/C23H26N2O4/c1-3-4-10-27-17-7-8-18(19(26)14-17)23-22(15(2)24-25-23)16-6-9-20-21(13-16)29-12-5-11-28-20/h6-9,13-14,26H,3-5,10-12H2,1-2H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -6.13987  SlogP: 5.09792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651656  Sterimol/B1: 3.24047  Sterimol/B2: 4.35466  Sterimol/B3: 4.46816
  Sterimol/B4: 8.38495  Sterimol/L: 16.7684 
 
 Surface and Volume Properties
  Accessible surface: 695.181  Positive charged surface: 503.808  Negative charged surface: 191.373  Volume: 385.875
  Hydrophobic surface: 541.181  Hydrophilic surface: 154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.