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PUBCHEM-ZINC03762340

 MMsINC code: MMs03073952
Type: Neutral
Formula: C21H21N3O2
SMILES:   OC(=O)C1CCN(CC1)C(c1c2c(ncc1)cccc2)c1cccnc1
InChI:   InChI=1/C21H21N3O2/c25-21(26)15-8-12-24(13-9-15)20(16-4-3-10-22-14-16)18-7-11-23-19-6-2-1-5-17(18)19/h1-7,10-11,14-15,20H,8-9,12-13H2,(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -2.65933  SlogP: 3.6113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155976  Sterimol/B1: 2.36179  Sterimol/B2: 3.78882  Sterimol/B3: 6.17244
  Sterimol/B4: 7.21111  Sterimol/L: 15.9788 
 
 Surface and Volume Properties
  Accessible surface: 575.515  Positive charged surface: 394.219  Negative charged surface: 176.76  Volume: 337.75
  Hydrophobic surface: 446.628  Hydrophilic surface: 128.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.