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ASINEX-ZINC04847920

 MMsINC code: MMs00378249
Type: Neutral
Formula: C19H28N6O
SMILES:   Oc1ccc(cc1)C(N1CCN(CC1)C)c1nnnn1C1CCCCC1
InChI:   InChI=1/C19H28N6O/c1-23-11-13-24(14-12-23)18(15-7-9-17(26)10-8-15)19-20-21-22-25(19)16-5-3-2-4-6-16/h7-10,16,18,26H,2-6,11-14H2,1H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=85.6289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.474 g/mol  logS: -1.85656  SlogP: 2.4117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133686  Sterimol/B1: 2.56078  Sterimol/B2: 2.72127  Sterimol/B3: 5.84944
  Sterimol/B4: 10.424  Sterimol/L: 14.5126 
 
 Surface and Volume Properties
  Accessible surface: 606.063  Positive charged surface: 441.038  Negative charged surface: 132.7  Volume: 352.625
  Hydrophobic surface: 525.157  Hydrophilic surface: 80.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00378250
ASINEX-ZINC04847920