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KEYORGANICS-ZINC01399758

 MMsINC code: MMs02105687
Type: Neutral
Formula: C17H22N4O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ncccn1)c1ccccc1
InChI:   InChI=1/C17H22N4O2/c22-15(14-23-16-5-2-1-3-6-16)13-20-9-11-21(12-10-20)17-18-7-4-8-19-17/h1-8,15,22H,9-14H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=119.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.389 g/mol  logS: -2.5058  SlogP: 1.0385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301855  Sterimol/B1: 2.86781  Sterimol/B2: 3.70557  Sterimol/B3: 3.94463
  Sterimol/B4: 4.4523  Sterimol/L: 20.275 
 
 Surface and Volume Properties
  Accessible surface: 597.426  Positive charged surface: 447.576  Negative charged surface: 149.85  Volume: 310.25
  Hydrophobic surface: 512.841  Hydrophilic surface: 84.585
 
 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


MMs02105688
KEYORGANICS-ZINC01399758