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PUBCHEM-ZINC03762211

 MMsINC code: MMs03073897
Type: Neutral
Formula: C22H23N3O2
SMILES:   OC(=O)C1CCN(CC1)C(c1ncc(cc1)C)c1nc2c(cc1)cccc2
InChI:   InChI=1/C22H23N3O2/c1-15-6-8-19(23-14-15)21(25-12-10-17(11-13-25)22(26)27)20-9-7-16-4-2-3-5-18(16)24-20/h2-9,14,17,21H,10-13H2,1H3,(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -3.12564  SlogP: 3.91972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195445  Sterimol/B1: 2.20954  Sterimol/B2: 2.86446  Sterimol/B3: 5.40438
  Sterimol/B4: 11.6313  Sterimol/L: 15.0893 
 
 Surface and Volume Properties
  Accessible surface: 620.995  Positive charged surface: 405.642  Negative charged surface: 210.432  Volume: 354.375
  Hydrophobic surface: 522.257  Hydrophilic surface: 98.738
 
 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.