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PUBCHEM-ZINC05819201

 MMsINC code: MMs03398326
Type: Neutral
Formula: C17H20N4O2
SMILES:   O=C1NN=C(C=C1)C(=O)N1CCN(CC1)CCc1ccccc1
InChI:   InChI=1/C17H20N4O2/c22-16-7-6-15(18-19-16)17(23)21-12-10-20(11-13-21)9-8-14-4-2-1-3-5-14/h1-7H,8-13H2,(H,19,22)

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Potential Energy
Epot(MMFF94)=133.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -2.89849  SlogP: 0.41527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462221  Sterimol/B1: 2.68759  Sterimol/B2: 3.86758  Sterimol/B3: 3.89541
  Sterimol/B4: 5.72801  Sterimol/L: 17.8915 
 
 Surface and Volume Properties
  Accessible surface: 565.652  Positive charged surface: 371.061  Negative charged surface: 194.591  Volume: 300.25
  Hydrophobic surface: 435.795  Hydrophilic surface: 129.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03398327
PUBCHEM-ZINC05819201