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PUBCHEM-ZINC06361817

 MMsINC code: MMs03687278
Type: Neutral
Formula: C22H30N2O4
SMILES:   OCC1N(CCC1)C(=O)C(CC=C)CC(=O)N1Cc2c(CC1CO)cccc2
InChI:   InChI=1/C22H30N2O4/c1-2-6-17(22(28)23-10-5-9-19(23)14-25)12-21(27)24-13-18-8-4-3-7-16(18)11-20(24)15-26/h2-4,7-8,17,19-20,25-26H,1,5-6,9-15H2/t17-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -2.46622  SlogP: 1.76427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110246  Sterimol/B1: 2.18385  Sterimol/B2: 2.4404  Sterimol/B3: 5.68738
  Sterimol/B4: 9.90009  Sterimol/L: 16.4509 
 
 Surface and Volume Properties
  Accessible surface: 661.996  Positive charged surface: 477.795  Negative charged surface: 184.201  Volume: 383
  Hydrophobic surface: 517.688  Hydrophilic surface: 144.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.