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CHEMDIV-ZINC07006020

 MMsINC code: MMs01071177
Type: Neutral
Formula: C23H20N4O2
SMILES:   O=C(C)c1cc(NC(=O)c2cnn(c2-n2cccc2)-c2cc(ccc2)C)ccc1
InChI:   InChI=1/C23H20N4O2/c1-16-7-5-10-20(13-16)27-23(26-11-3-4-12-26)21(15-24-27)22(29)25-19-9-6-8-18(14-19)17(2)28/h3-15H,1-2H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=126.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.439 g/mol  logS: -4.76732  SlogP: 4.42632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045789  Sterimol/B1: 2.48291  Sterimol/B2: 3.59126  Sterimol/B3: 4.82651
  Sterimol/B4: 6.9384  Sterimol/L: 18.75 
 
 Surface and Volume Properties
  Accessible surface: 658.271  Positive charged surface: 371.337  Negative charged surface: 286.934  Volume: 372.5
  Hydrophobic surface: 553.852  Hydrophilic surface: 104.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.