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KEYORGANICS-ZINC01384364

 MMsINC code: MMs02095296
Type: Neutral
Formula: C22H22N2O
SMILES:   O=Cc1cn(nc1-c1ccc(cc1)C1CCCCC1)-c1ccccc1
InChI:   InChI=1/C22H22N2O/c25-16-20-15-24(21-9-5-2-6-10-21)23-22(20)19-13-11-18(12-14-19)17-7-3-1-4-8-17/h2,5-6,9-17H,1,3-4,7-8H2

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Potential Energy
Epot(MMFF94)=79.5909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.431 g/mol  logS: -6.88806  SlogP: 5.3995  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.029594  Sterimol/B1: 3.34318  Sterimol/B2: 3.40545  Sterimol/B3: 3.57866
  Sterimol/B4: 7.3965  Sterimol/L: 19.3628 
 
 Surface and Volume Properties
  Accessible surface: 609.195  Positive charged surface: 361.344  Negative charged surface: 247.851  Volume: 342.375
  Hydrophobic surface: 520.263  Hydrophilic surface: 88.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.