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COMGENEX-ZINC06871800

 MMsINC code: MMs01218787
Type: Neutral
Formula: C18H23N3O3
SMILES:   O1CCN(CC1)C(=O)c1cnn(c1CCC)-c1ccc(OC)cc1
InChI:   InChI=1/C18H23N3O3/c1-3-4-17-16(18(22)20-9-11-24-12-10-20)13-19-21(17)14-5-7-15(23-2)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=106.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -2.95117  SlogP: 2.30577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113659  Sterimol/B1: 2.21203  Sterimol/B2: 3.84205  Sterimol/B3: 3.94825
  Sterimol/B4: 7.8842  Sterimol/L: 16.9861 
 
 Surface and Volume Properties
  Accessible surface: 584.565  Positive charged surface: 445.567  Negative charged surface: 138.998  Volume: 323.875
  Hydrophobic surface: 499.515  Hydrophilic surface: 85.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.