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ENAMINE-ZINC06846865

 MMsINC code: MMs01704007
Type: Neutral
Formula: C18H22N6O2
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)Cc1nnnn1CCCC
InChI:   InChI=1/C18H22N6O2/c1-4-5-11-23-16(19-21-22-23)12-26-18(25)17-13(2)20-24(14(17)3)15-9-7-6-8-10-15/h6-10H,4-5,11-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=72.0462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.414 g/mol  logS: -3.03581  SlogP: 3.16554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587415  Sterimol/B1: 3.10303  Sterimol/B2: 3.87119  Sterimol/B3: 4.98088
  Sterimol/B4: 6.66064  Sterimol/L: 19.3333 
 
 Surface and Volume Properties
  Accessible surface: 643.875  Positive charged surface: 353.179  Negative charged surface: 257.467  Volume: 342.875
  Hydrophobic surface: 519.036  Hydrophilic surface: 124.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.