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ASINEX-ZINC04850036

 MMsINC code: MMs00380961
Type: Neutral
Formula: C20H32N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)C(CCC)c2nnnn2C(C)(C)C)cc1
InChI:   InChI=1/C20H32N6O/c1-6-7-18(19-21-22-23-26(19)20(2,3)4)25-14-12-24(13-15-25)16-8-10-17(27-5)11-9-16/h8-11,18H,6-7,12-15H2,1-5H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=173.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.517 g/mol  logS: -2.87954  SlogP: 3.5071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931397  Sterimol/B1: 2.08754  Sterimol/B2: 2.61703  Sterimol/B3: 5.67775
  Sterimol/B4: 9.40532  Sterimol/L: 18.036 
 
 Surface and Volume Properties
  Accessible surface: 636.474  Positive charged surface: 437.121  Negative charged surface: 166.703  Volume: 380.125
  Hydrophobic surface: 523.668  Hydrophilic surface: 112.806
 
 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


MMs00380962
ASINEX-ZINC04850036