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CHEMDIV-ZINC06816271

 MMsINC code: MMs01040241
Type: Neutral
Formula: C20H22N4O3
SMILES:   O(C)c1ccc(cc1NC(=O)c1nnn(c1C)-c1cc(ccc1OC)C)C
InChI:   InChI=1/C20H22N4O3/c1-12-6-8-17(26-4)15(10-12)21-20(25)19-14(3)24(23-22-19)16-11-13(2)7-9-18(16)27-5/h6-11H,1-5H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=127.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -4.54395  SlogP: 3.46206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709821  Sterimol/B1: 2.32386  Sterimol/B2: 2.57456  Sterimol/B3: 5.87695
  Sterimol/B4: 7.87493  Sterimol/L: 17.5522 
 
 Surface and Volume Properties
  Accessible surface: 654.382  Positive charged surface: 442.828  Negative charged surface: 211.553  Volume: 351.375
  Hydrophobic surface: 567.054  Hydrophilic surface: 87.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.