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CHEMDIV-ZINC06737328

 MMsINC code: MMs01005546
Type: Neutral
Formula: C20H21ClN4O
SMILES:   Clc1cc(ccc1)-c1c2n(nc1C)CN(CN2)Cc1ccc(OC)cc1
InChI:   InChI=1/C20H21ClN4O/c1-14-19(16-4-3-5-17(21)10-16)20-22-12-24(13-25(20)23-14)11-15-6-8-18(26-2)9-7-15/h3-10,22H,11-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=137.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.868 g/mol  logS: -4.57272  SlogP: 4.89602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787443  Sterimol/B1: 2.54188  Sterimol/B2: 2.95198  Sterimol/B3: 5.14948
  Sterimol/B4: 8.43796  Sterimol/L: 16.6776 
 
 Surface and Volume Properties
  Accessible surface: 636.01  Positive charged surface: 395.52  Negative charged surface: 240.491  Volume: 351.25
  Hydrophobic surface: 566.17  Hydrophilic surface: 69.84
 
 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.