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COMGENEX-ZINC04917675

 MMsINC code: MMs01168430
Type: Neutral
Formula: C25H29FN4O
SMILES:   Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCCCN1CCCCC1C)-c1ccccc1
InChI:   InChI=1/C25H29FN4O/c1-19-8-5-6-16-29(19)17-7-15-27-25(31)24-18-23(20-11-13-21(26)14-12-20)28-30(24)22-9-3-2-4-10-22/h2-4,9-14,18-19H,5-8,15-17H2,1H3,(H,27,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.532 g/mol  logS: -5.70902  SlogP: 4.6727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400406  Sterimol/B1: 2.14138  Sterimol/B2: 5.66211  Sterimol/B3: 6.67266
  Sterimol/B4: 8.43586  Sterimol/L: 19.0506 
 
 Surface and Volume Properties
  Accessible surface: 750.078  Positive charged surface: 477.958  Negative charged surface: 272.12  Volume: 418.5
  Hydrophobic surface: 681.333  Hydrophilic surface: 68.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01168431
COMGENEX-ZINC04917675