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COMGENEX-ZINC06690028

 MMsINC code: MMs01185261
Type: Neutral
Formula: C21H22FN3O
SMILES:   Fc1ccccc1C(=O)N(Cc1nccn1Cc1ccccc1C)CC
InChI:   InChI=1/C21H22FN3O/c1-3-24(21(26)18-10-6-7-11-19(18)22)15-20-23-12-13-25(20)14-17-9-5-4-8-16(17)2/h4-13H,3,14-15H2,1-2H3

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Potential Energy
Epot(MMFF94)=105.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.425 g/mol  logS: -4.38698  SlogP: 4.57402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162576  Sterimol/B1: 2.16429  Sterimol/B2: 4.17697  Sterimol/B3: 4.87115
  Sterimol/B4: 7.23361  Sterimol/L: 15.8703 
 
 Surface and Volume Properties
  Accessible surface: 589.831  Positive charged surface: 359.167  Negative charged surface: 230.665  Volume: 344.5
  Hydrophobic surface: 521.828  Hydrophilic surface: 68.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.