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CHEMBRIDGE-ZINC04843481

 MMsINC code: MMs00800818
Type: Neutral
Formula: C21H23N5O
SMILES:   O(C)c1ccc(Nc2nnc(N3CCN(CC3)c3ccccc3)cc2)cc1
InChI:   InChI=1/C21H23N5O/c1-27-19-9-7-17(8-10-19)22-20-11-12-21(24-23-20)26-15-13-25(14-16-26)18-5-3-2-4-6-18/h2-12H,13-16H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=223.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.449 g/mol  logS: -4.21078  SlogP: 3.5554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275894  Sterimol/B1: 2.39199  Sterimol/B2: 2.59715  Sterimol/B3: 3.84444
  Sterimol/B4: 7.27941  Sterimol/L: 21.1872 
 
 Surface and Volume Properties
  Accessible surface: 644.834  Positive charged surface: 438.866  Negative charged surface: 205.969  Volume: 355.125
  Hydrophobic surface: 561.416  Hydrophilic surface: 83.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.