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ASINEX-ZINC04847921

 MMsINC code: MMs00378251
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-/m1/s1

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Potential Energy
Epot(MMFF94)=85.0326 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: 0.138238  Sterimol/B1: 2.56646  Sterimol/B2: 2.77911  Sterimol/B3: 5.78994
  Sterimol/B4: 10.3666  Sterimol/L: 14.5333 
 
 Surface and Volume Properties
  Accessible surface: 610.534  Positive charged surface: 445.565  Negative charged surface: 132.051  Volume: 351.75
  Hydrophobic surface: 528.815  Hydrophilic surface: 81.719
 
 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


MMs00378252
ASINEX-ZINC04847921