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COMGENEX-ZINC04573385

 MMsINC code: MMs01148203
Type: Neutral
Formula: C23H25FN4O
SMILES:   Fc1ccccc1-c1nn(c(c1)C(=O)N1CCN(CC1)CC)-c1cc(ccc1)C
InChI:   InChI=1/C23H25FN4O/c1-3-26-11-13-27(14-12-26)23(29)22-16-21(19-9-4-5-10-20(19)24)25-28(22)18-8-6-7-17(2)15-18/h4-10,15-16H,3,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.478 g/mol  logS: -5.26987  SlogP: 3.76452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125966  Sterimol/B1: 2.96798  Sterimol/B2: 5.17779  Sterimol/B3: 7.41488
  Sterimol/B4: 7.62263  Sterimol/L: 14.9388 
 
 Surface and Volume Properties
  Accessible surface: 676.927  Positive charged surface: 447.321  Negative charged surface: 229.606  Volume: 382.75
  Hydrophobic surface: 615.944  Hydrophilic surface: 60.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01148204
COMGENEX-ZINC04573385