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ASINEX-ZINC04130083

 MMsINC code: MMs00307274
Type: Neutral
Formula: C17H24N4O3
SMILES:   O(CCCC)c1ccc(cc1)-c1nn(nn1)C(CC)C(OCC)=O
InChI:   InChI=1/C17H24N4O3/c1-4-7-12-24-14-10-8-13(9-11-14)16-18-20-21(19-16)15(5-2)17(22)23-6-3/h8-11,15H,4-7,12H2,1-3H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=58.3838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.404 g/mol  logS: -4.27407  SlogP: 3.1287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437976  Sterimol/B1: 3.0182  Sterimol/B2: 3.89722  Sterimol/B3: 4.22183
  Sterimol/B4: 5.75142  Sterimol/L: 21.385 
 
 Surface and Volume Properties
  Accessible surface: 652.958  Positive charged surface: 434.79  Negative charged surface: 218.168  Volume: 331.5
  Hydrophobic surface: 496.231  Hydrophilic surface: 156.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.