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COMGENEX-ZINC06689880

 MMsINC code: MMs01185065
Type: Neutral
Formula: C21H26FN3O
SMILES:   Fc1ccc(cc1)Cn1ccnc1CN(C(=O)C1CCCC1)CC1CC1
InChI:   InChI=1/C21H26FN3O/c22-19-9-7-17(8-10-19)13-24-12-11-23-20(24)15-25(14-16-5-6-16)21(26)18-3-1-2-4-18/h7-12,16,18H,1-6,13-15H2

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Potential Energy
Epot(MMFF94)=76.1045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.457 g/mol  logS: -3.78596  SlogP: 4.5321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080763  Sterimol/B1: 2.96756  Sterimol/B2: 4.10096  Sterimol/B3: 4.57589
  Sterimol/B4: 6.37882  Sterimol/L: 15.8897 
 
 Surface and Volume Properties
  Accessible surface: 614.172  Positive charged surface: 418.72  Negative charged surface: 195.453  Volume: 357.75
  Hydrophobic surface: 531.561  Hydrophilic surface: 82.611
 
 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.