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PUBCHEM-ZINC06044442

 MMsINC code: MMs03510865
Type: Neutral
Formula: C22H22N2O2
SMILES:   OC(=O)C1N(CCC1)C(c1c2c(ncc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C22H22N2O2/c1-15-8-10-16(11-9-15)21(24-14-4-7-20(24)22(25)26)18-12-13-23-19-6-3-2-5-17(18)19/h2-3,5-6,8-13,20-21H,4,7,14H2,1H3,(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)=125.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.43 g/mol  logS: -4.63491  SlogP: 4.27712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272604  Sterimol/B1: 3.88281  Sterimol/B2: 4.40539  Sterimol/B3: 4.9696
  Sterimol/B4: 8.22387  Sterimol/L: 12.7933 
 
 Surface and Volume Properties
  Accessible surface: 566.323  Positive charged surface: 379.875  Negative charged surface: 184.854  Volume: 341.875
  Hydrophobic surface: 494.606  Hydrophilic surface: 71.717
 
 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.