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PUBCHEM-ZINC03762335

 MMsINC code: MMs03073949
Type: Neutral
Formula: C22H22N2O2
SMILES:   OC(=O)C1CCN(CC1)C(c1c2c(ncc1)cccc2)c1ccccc1
InChI:   InChI=1/C22H22N2O2/c25-22(26)17-11-14-24(15-12-17)21(16-6-2-1-3-7-16)19-10-13-23-20-9-5-4-8-18(19)20/h1-10,13,17,21H,11-12,14-15H2,(H,25,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.43 g/mol  logS: -3.91747  SlogP: 4.2163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170627  Sterimol/B1: 2.50065  Sterimol/B2: 3.80007  Sterimol/B3: 4.88192
  Sterimol/B4: 8.59751  Sterimol/L: 15.9799 
 
 Surface and Volume Properties
  Accessible surface: 584.249  Positive charged surface: 377.857  Negative charged surface: 201.979  Volume: 342.875
  Hydrophobic surface: 474.484  Hydrophilic surface: 109.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.