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ENAMINE-ZINC06652724

 MMsINC code: MMs01693181
Type: Neutral
Formula: C20H21N5O2
SMILES:   O(C(=O)c1cccc(C)c1C)Cc1nc(nc(n1)N)Nc1ccc(cc1)C
InChI:   InChI=1/C20H21N5O2/c1-12-7-9-15(10-8-12)22-20-24-17(23-19(21)25-20)11-27-18(26)16-6-4-5-13(2)14(16)3/h4-10H,11H2,1-3H3,(H3,21,22,23,24,25)

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Potential Energy
Epot(MMFF94)=37.5059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.421 g/mol  logS: -6.39809  SlogP: 3.74606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448703  Sterimol/B1: 3.4428  Sterimol/B2: 3.94541  Sterimol/B3: 3.94781
  Sterimol/B4: 5.40616  Sterimol/L: 20.7061 
 
 Surface and Volume Properties
  Accessible surface: 671.709  Positive charged surface: 430.979  Negative charged surface: 240.73  Volume: 350.5
  Hydrophobic surface: 494.4  Hydrophilic surface: 177.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.