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ASINEX-ZINC04850209

 MMsINC code: MMs00381348
Type: Neutral
Formula: C20H30N6O
SMILES:   O(C)c1ccccc1C(N1CCN(CC1)CC=C)c1nnnn1C(C)(C)C
InChI:   InChI=1/C20H30N6O/c1-6-11-24-12-14-25(15-13-24)18(16-9-7-8-10-17(16)27-5)19-21-22-23-26(19)20(2,3)4/h6-10,18H,1,11-15H2,2-5H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=132.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.501 g/mol  logS: -2.27561  SlogP: 2.7367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23035  Sterimol/B1: 3.25554  Sterimol/B2: 3.53169  Sterimol/B3: 6.40125
  Sterimol/B4: 8.72009  Sterimol/L: 14.7902 
 
 Surface and Volume Properties
  Accessible surface: 628.464  Positive charged surface: 425.828  Negative charged surface: 171.218  Volume: 375.875
  Hydrophobic surface: 502.373  Hydrophilic surface: 126.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00381349
ASINEX-ZINC04850209