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ENAMINE-ZINC03305639

 MMsINC code: MMs01360968
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-/m1/s1

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Potential Energy
Epot(MMFF94)=130.968 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: 0.0238191  Sterimol/B1: 2.76807  Sterimol/B2: 3.37541  Sterimol/B3: 3.42648
  Sterimol/B4: 5.64601  Sterimol/L: 21.6919 
 
 Surface and Volume Properties
  Accessible surface: 639.172  Positive charged surface: 509.782  Negative charged surface: 129.391  Volume: 333.5
  Hydrophobic surface: 546.284  Hydrophilic surface: 92.888
 
 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:


MMs01360967
ENAMINE-ZINC03305639