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IBS-ZINC00541907

 MMsINC code: MMs01751159
Type: Neutral
Formula: C17H19N3O2
SMILES:   O=C1NN=C(C=C1)C(=O)N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C17H19N3O2/c21-16-7-6-15(18-19-16)17(22)20-10-8-14(9-11-20)12-13-4-2-1-3-5-13/h1-7,14H,8-12H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=112.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -3.79392  SlogP: 1.50967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464063  Sterimol/B1: 3.0295  Sterimol/B2: 3.83833  Sterimol/B3: 3.93106
  Sterimol/B4: 4.2073  Sterimol/L: 17.2154 
 
 Surface and Volume Properties
  Accessible surface: 531.764  Positive charged surface: 333.829  Negative charged surface: 197.935  Volume: 286.25
  Hydrophobic surface: 401.586  Hydrophilic surface: 130.178
 
 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.