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COMGENEX-ZINC06838575

 MMsINC code: MMs01216555
Type: Tautomer
Formula: C22H23FN4
SMILES:   Fc1cc(ccc1)-c1nc(C)c(Cc2ccccc2)c(n1)N1CCNCC1
InChI:   InChI=1/C22H23FN4/c1-16-20(14-17-6-3-2-4-7-17)22(27-12-10-24-11-13-27)26-21(25-16)18-8-5-9-19(23)15-18/h2-9,15,24H,10-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.452 g/mol  logS: -5.53915  SlogP: 3.59149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166356  Sterimol/B1: 2.35572  Sterimol/B2: 2.4422  Sterimol/B3: 5.79568
  Sterimol/B4: 9.62781  Sterimol/L: 15.0461 
 
 Surface and Volume Properties
  Accessible surface: 601.883  Positive charged surface: 385.212  Negative charged surface: 211.725  Volume: 362
  Hydrophobic surface: 543.292  Hydrophilic surface: 58.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01216554
COMGENEX-ZINC06838575