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PUBCHEM-ZINC06615848

 MMsINC code: MMs03821087
Type: Neutral
Formula: C17H18N4O2
SMILES:   o1cccc1-c1nc(n(n1)C(=O)C(C)C)NCc1ccccc1
InChI:   InChI=1/C17H18N4O2/c1-12(2)16(22)21-17(18-11-13-7-4-3-5-8-13)19-15(20-21)14-9-6-10-23-14/h3-10,12H,11H2,1-2H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=68.7323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.357 g/mol  logS: -5.09481  SlogP: 3.7128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771034  Sterimol/B1: 2.24382  Sterimol/B2: 2.70586  Sterimol/B3: 4.55752
  Sterimol/B4: 10.8573  Sterimol/L: 16.5929 
 
 Surface and Volume Properties
  Accessible surface: 598.166  Positive charged surface: 357.636  Negative charged surface: 240.53  Volume: 302.25
  Hydrophobic surface: 475.667  Hydrophilic surface: 122.499
 
 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.