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PUBCHEM-ZINC06256656

 MMsINC code: MMs03642159
Type: Neutral
Formula: C22H22N2O2
SMILES:   OC(=O)C1N(CCC1)C(c1cc(ccc1)C)c1cc2c(nc1)cccc2
InChI:   InChI=1/C22H22N2O2/c1-15-6-4-8-17(12-15)21(24-11-5-10-20(24)22(25)26)18-13-16-7-2-3-9-19(16)23-14-18/h2-4,6-9,12-14,20-21H,5,10-11H2,1H3,(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)=120.049 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: 0.209047  Sterimol/B1: 2.44046  Sterimol/B2: 2.6251  Sterimol/B3: 5.73669
  Sterimol/B4: 10.1719  Sterimol/L: 13.5305 
 
 Surface and Volume Properties
  Accessible surface: 578.283  Positive charged surface: 370.159  Negative charged surface: 205.34  Volume: 342.375
  Hydrophobic surface: 502.291  Hydrophilic surface: 75.992
 
 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.