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PUBCHEM-ZINC06546897

 MMsINC code: MMs03790131
Type: Neutral
Formula: C22H28N2O2
SMILES:   OC(=O)C1N(CCCC1)C(c1ccc(cc1)C(C)C)c1ncc(cc1)C
InChI:   InChI=1/C22H28N2O2/c1-15(2)17-8-10-18(11-9-17)21(19-12-7-16(3)14-23-19)24-13-5-4-6-20(24)22(25)26/h7-12,14-15,20-21H,4-6,13H2,1-3H3,(H,25,26)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -4.33383  SlogP: 4.63742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151196  Sterimol/B1: 2.17678  Sterimol/B2: 2.85692  Sterimol/B3: 5.06012
  Sterimol/B4: 10.8877  Sterimol/L: 14.0982 
 
 Surface and Volume Properties
  Accessible surface: 621.177  Positive charged surface: 444.032  Negative charged surface: 177.144  Volume: 362.875
  Hydrophobic surface: 517.155  Hydrophilic surface: 104.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.