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ENAMINE-ZINC03305641

 MMsINC code: MMs01360970
Type: Tautomer
Formula: C18H24N4O3
SMILES:   O(CC(O)CN1CCN(CC1)c1ncccn1)c1cc(OC)ccc1
InChI:   InChI=1/C18H24N4O3/c1-24-16-4-2-5-17(12-16)25-14-15(23)13-21-8-10-22(11-9-21)18-19-6-3-7-20-18/h2-7,12,15,23H,8-11,13-14H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=129.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -2.55618  SlogP: 1.0471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198835  Sterimol/B1: 3.19194  Sterimol/B2: 3.46322  Sterimol/B3: 3.49344
  Sterimol/B4: 5.32812  Sterimol/L: 21.7782 
 
 Surface and Volume Properties
  Accessible surface: 634.146  Positive charged surface: 504.028  Negative charged surface: 130.118  Volume: 335.375
  Hydrophobic surface: 544.28  Hydrophilic surface: 89.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01360969
ENAMINE-ZINC03305641