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CHEMDIV-ZINC07006018

 MMsINC code: MMs01071175
Type: Neutral
Formula: C18H20N4O
SMILES:   O=C(NC(C)C)c1cnn(c1-n1cccc1)-c1cc(ccc1)C
InChI:   InChI=1/C18H20N4O/c1-13(2)20-17(23)16-12-19-22(15-8-6-7-14(3)11-15)18(16)21-9-4-5-10-21/h4-13H,1-3H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=77.4932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -3.28561  SlogP: 3.10962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528144  Sterimol/B1: 2.4935  Sterimol/B2: 2.75902  Sterimol/B3: 4.00137
  Sterimol/B4: 8.24617  Sterimol/L: 16.5059 
 
 Surface and Volume Properties
  Accessible surface: 568.787  Positive charged surface: 353.929  Negative charged surface: 214.858  Volume: 309.375
  Hydrophobic surface: 469.665  Hydrophilic surface: 99.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.