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PUBCHEM-ZINC03760219

 MMsINC code: MMs03073113
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(CC)c1cc(ccc1OCC)C(N1CC(CCC1)C(O)=O)c1cccnc1
InChI:   InChI=1/C22H28N2O4/c1-3-27-19-10-9-16(13-20(19)28-4-2)21(17-7-5-11-23-14-17)24-12-6-8-18(15-24)22(25)26/h5,7,9-11,13-14,18,21H,3-4,6,8,12,15H2,1-2H3,(H,25,26)/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -2.82597  SlogP: 3.8605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215504  Sterimol/B1: 2.34479  Sterimol/B2: 4.17049  Sterimol/B3: 6.11816
  Sterimol/B4: 9.04468  Sterimol/L: 16.8644 
 
 Surface and Volume Properties
  Accessible surface: 683.104  Positive charged surface: 499.338  Negative charged surface: 183.766  Volume: 379.625
  Hydrophobic surface: 518.009  Hydrophilic surface: 165.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.