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COMGENEX-ZINC06696696

 MMsINC code: MMs01188501
Type: Neutral
Formula: C21H22FN3O
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1nccn1Cc1cc(ccc1)C)CC
InChI:   InChI=1/C21H22FN3O/c1-3-24(21(26)18-7-9-19(22)10-8-18)15-20-23-11-12-25(20)14-17-6-4-5-16(2)13-17/h4-13H,3,14-15H2,1-2H3

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Potential Energy
Epot(MMFF94)=92.9565 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: 0.0607639  Sterimol/B1: 2.00814  Sterimol/B2: 3.4168  Sterimol/B3: 4.18767
  Sterimol/B4: 8.38021  Sterimol/L: 17.8946 
 
 Surface and Volume Properties
  Accessible surface: 602.921  Positive charged surface: 359.71  Negative charged surface: 243.211  Volume: 349.375
  Hydrophobic surface: 519.068  Hydrophilic surface: 83.853
 
 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.