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CHEMBRIDGE-ZINC04855625

 MMsINC code: MMs00803421
Type: Neutral
Formula: C21H24N4O
SMILES:   O1CCN(CC1)Cc1nn(-c2ccccc2C)c(N)c1-c1ccccc1
InChI:   InChI=1/C21H24N4O/c1-16-7-5-6-10-19(16)25-21(22)20(17-8-3-2-4-9-17)18(23-25)15-24-11-13-26-14-12-24/h2-10H,11-15,22H2,1H3

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Potential Energy
Epot(MMFF94)=139.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -4.47363  SlogP: 3.52852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114448  Sterimol/B1: 3.57415  Sterimol/B2: 3.71595  Sterimol/B3: 4.36945
  Sterimol/B4: 8.0729  Sterimol/L: 15.016 
 
 Surface and Volume Properties
  Accessible surface: 603.763  Positive charged surface: 414.329  Negative charged surface: 189.435  Volume: 351.75
  Hydrophobic surface: 540.239  Hydrophilic surface: 63.524
 
 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


MMs00803422
CHEMBRIDGE-ZINC04855625