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COMGENEX-ZINC06776814

 MMsINC code: MMs01209079
Type: Neutral
Formula: C22H29FN4O2
SMILES:   Fc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)CN(CC(C)C)C(=O)NCC
InChI:   InChI=1/C22H29FN4O2/c1-4-24-22(29)26(14-16(2)3)15-20(28)27-13-12-25-11-5-6-19(25)21(27)17-7-9-18(23)10-8-17/h5-11,16,21H,4,12-15H2,1-3H3,(H,24,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.498 g/mol  logS: -3.09265  SlogP: 3.6082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157509  Sterimol/B1: 3.02742  Sterimol/B2: 3.16642  Sterimol/B3: 6.08647
  Sterimol/B4: 8.00031  Sterimol/L: 15.7402 
 
 Surface and Volume Properties
  Accessible surface: 691.284  Positive charged surface: 440.93  Negative charged surface: 250.354  Volume: 394.875
  Hydrophobic surface: 560.224  Hydrophilic surface: 131.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.