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COMGENEX-ZINC06690806

 MMsINC code: MMs01186344
Type: Neutral
Formula: C22H31FN4O2
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(C(=O)CC(C)C)CCN1CCOCC1
InChI:   InChI=1/C22H31FN4O2/c1-18(2)14-22(28)27(9-8-25-10-12-29-13-11-25)17-21-24-6-7-26(21)16-19-4-3-5-20(23)15-19/h3-7,15,18H,8-14,16-17H2,1-2H3

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Potential Energy
Epot(MMFF94)=90.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.514 g/mol  logS: -3.24689  SlogP: 3.3102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219314  Sterimol/B1: 3.82741  Sterimol/B2: 4.58257  Sterimol/B3: 5.08918
  Sterimol/B4: 9.71825  Sterimol/L: 14.9878 
 
 Surface and Volume Properties
  Accessible surface: 683.259  Positive charged surface: 496.9  Negative charged surface: 186.359  Volume: 401.875
  Hydrophobic surface: 579.295  Hydrophilic surface: 103.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01186345
COMGENEX-ZINC06690806