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COMGENEX-ZINC06708901

 MMsINC code: MMs01190300
Type: Neutral
Formula: C18H18N4O2
SMILES:   O(C)c1ccc(-n2ncc(C(=O)NCc3ncccc3)c2C)cc1
InChI:   InChI=1/C18H18N4O2/c1-13-17(18(23)20-11-14-5-3-4-10-19-14)12-21-22(13)15-6-8-16(24-2)9-7-15/h3-10,12H,11H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=85.5796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -2.71137  SlogP: 2.78072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279541  Sterimol/B1: 2.19243  Sterimol/B2: 2.60962  Sterimol/B3: 4.25888
  Sterimol/B4: 5.72542  Sterimol/L: 20.2493 
 
 Surface and Volume Properties
  Accessible surface: 601.377  Positive charged surface: 402.884  Negative charged surface: 198.492  Volume: 314.875
  Hydrophobic surface: 515.845  Hydrophilic surface: 85.532
 
 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.