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ASINEX-ZINC04847810

 MMsINC code: MMs00377996
Type: Neutral
Formula: C22H27N5O
SMILES:   Oc1ccc(cc1)C(N1CCc2c(C1)cccc2)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C22H27N5O/c1-4-22(2,3)27-21(23-24-25-27)20(17-9-11-19(28)12-10-17)26-14-13-16-7-5-6-8-18(16)15-26/h5-12,20,28H,4,13-15H2,1-3H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=125.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -3.47386  SlogP: 4.34487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189576  Sterimol/B1: 2.87521  Sterimol/B2: 4.02922  Sterimol/B3: 5.19326
  Sterimol/B4: 9.00037  Sterimol/L: 16.3534 
 
 Surface and Volume Properties
  Accessible surface: 618.573  Positive charged surface: 364.209  Negative charged surface: 221.266  Volume: 374.5
  Hydrophobic surface: 492.559  Hydrophilic surface: 126.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00377997
ASINEX-ZINC04847810