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CHEMDIV-ZINC06819212

 MMsINC code: MMs01042724
Type: Neutral
Formula: C18H18N4O2
SMILES:   O(CC)c1ccc(NC(=O)n2nc(N)cc2-c2ccccc2)cc1
InChI:   InChI=1/C18H18N4O2/c1-2-24-15-10-8-14(9-11-15)20-18(23)22-16(12-17(19)21-22)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H2,19,21)(H,20,23)

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Potential Energy
Epot(MMFF94)=99.9517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -4.57223  SlogP: 3.6112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232957  Sterimol/B1: 2.93301  Sterimol/B2: 3.05967  Sterimol/B3: 5.4859
  Sterimol/B4: 6.84805  Sterimol/L: 16.886 
 
 Surface and Volume Properties
  Accessible surface: 600.359  Positive charged surface: 382.925  Negative charged surface: 217.434  Volume: 309.875
  Hydrophobic surface: 437.176  Hydrophilic surface: 163.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.