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PUBCHEM-ZINC05977259

 MMsINC code: MMs03472696
Type: Neutral
Formula: C22H32N2O4
SMILES:   OCC1N(Cc2c(C1)cccc2)C(=O)CC(CC=C)C(=O)NC(C(C)C)CO
InChI:   InChI=1/C22H32N2O4/c1-4-7-17(22(28)23-20(14-26)15(2)3)11-21(27)24-12-18-9-6-5-8-16(18)10-19(24)13-25/h4-6,8-9,15,17,19-20,25-26H,1,7,10-14H2,2-3H3,(H,23,28)/t17-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.508 g/mol  logS: -2.75058  SlogP: 1.91407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752325  Sterimol/B1: 3.08088  Sterimol/B2: 3.7962  Sterimol/B3: 3.92083
  Sterimol/B4: 9.0226  Sterimol/L: 17.6466 
 
 Surface and Volume Properties
  Accessible surface: 668.427  Positive charged surface: 477.767  Negative charged surface: 190.659  Volume: 392.375
  Hydrophobic surface: 489.161  Hydrophilic surface: 179.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.