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CHEMDIV-ZINC03437439

 MMsINC code: MMs00910602
Type: Neutral
Formula: C20H20N4O3
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)C1=NNC(=O)c2c1cccc2
InChI:   InChI=1/C20H20N4O3/c1-27-17-9-5-4-8-16(17)23-10-12-24(13-11-23)20(26)18-14-6-2-3-7-15(14)19(25)22-21-18/h2-9H,10-13H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=186.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.405 g/mol  logS: -4.179  SlogP: 1.4915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105495  Sterimol/B1: 2.73946  Sterimol/B2: 4.07029  Sterimol/B3: 4.71574
  Sterimol/B4: 6.92581  Sterimol/L: 16.1797 
 
 Surface and Volume Properties
  Accessible surface: 608.941  Positive charged surface: 413.745  Negative charged surface: 195.196  Volume: 339.5
  Hydrophobic surface: 477.046  Hydrophilic surface: 131.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.