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NCID-ZINC01560349

 MMsINC code: MMs02222801
Type: Neutral
Formula: C19H24N4O2
SMILES:   o1c2ncnc(Nc3cc(CN(CC)CC)c(O)cc3)c2c(C)c1C
InChI:   InChI=1/C19H24N4O2/c1-5-23(6-2)10-14-9-15(7-8-16(14)24)22-18-17-12(3)13(4)25-19(17)21-11-20-18/h7-9,11,24H,5-6,10H2,1-4H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=79.2887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.427 g/mol  logS: -5.06693  SlogP: 4.39704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336444  Sterimol/B1: 2.24496  Sterimol/B2: 3.94825  Sterimol/B3: 4.03858
  Sterimol/B4: 6.41908  Sterimol/L: 17.961 
 
 Surface and Volume Properties
  Accessible surface: 603.002  Positive charged surface: 416.324  Negative charged surface: 179.953  Volume: 340.25
  Hydrophobic surface: 431.75  Hydrophilic surface: 171.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02222802
NCID-ZINC01560349