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ENAMINE-ZINC05446512

 MMsINC code: MMs01614587
Type: Neutral
Formula: C22H24N2O3
SMILES:   O1c2c(C3N(N=C(C3)c3ccc(OC)cc3OC)C13CCCC3)cccc2
InChI:   InChI=1/C22H24N2O3/c1-25-15-9-10-16(21(13-15)26-2)18-14-19-17-7-3-4-8-20(17)27-22(24(19)23-18)11-5-6-12-22/h3-4,7-10,13,19H,5-6,11-12,14H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.66795  SlogP: 4.6131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747109  Sterimol/B1: 3.45014  Sterimol/B2: 3.56029  Sterimol/B3: 5.23674
  Sterimol/B4: 7.09204  Sterimol/L: 16.1254 
 
 Surface and Volume Properties
  Accessible surface: 627.054  Positive charged surface: 461.557  Negative charged surface: 165.497  Volume: 357.75
  Hydrophobic surface: 600.211  Hydrophilic surface: 26.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.