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ENAMINE-ZINC03359825

 MMsINC code: MMs01395214
Type: Neutral
Formula: C22H23N3O
SMILES:   O=C(NC1CCCc2c1cccc2)c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C22H23N3O/c1-15-21(16(2)25(24-15)18-11-4-3-5-12-18)22(26)23-20-14-8-10-17-9-6-7-13-19(17)20/h3-7,9,11-13,20H,8,10,14H2,1-2H3,(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.446 g/mol  logS: -4.98046  SlogP: 4.39201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662659  Sterimol/B1: 2.09884  Sterimol/B2: 2.83541  Sterimol/B3: 4.64835
  Sterimol/B4: 9.51944  Sterimol/L: 16.7417 
 
 Surface and Volume Properties
  Accessible surface: 606.349  Positive charged surface: 364.145  Negative charged surface: 242.204  Volume: 350.625
  Hydrophobic surface: 556.654  Hydrophilic surface: 49.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.