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COMGENEX-ZINC04922617

 MMsINC code: MMs01169290
Type: Neutral
Formula: C22H22ClFN4O
SMILES:   Clc1ccc(-n2nc(cc2C(=O)N2CCN(CC2)CC)-c2ccc(F)cc2)cc1
InChI:   InChI=1/C22H22ClFN4O/c1-2-26-11-13-27(14-12-26)22(29)21-15-20(16-3-7-18(24)8-4-16)25-28(21)19-9-5-17(23)6-10-19/h3-10,15H,2,11-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.896 g/mol  logS: -5.53024  SlogP: 4.1095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934234  Sterimol/B1: 3.09487  Sterimol/B2: 4.73087  Sterimol/B3: 4.78613
  Sterimol/B4: 11.4008  Sterimol/L: 15.5902 
 
 Surface and Volume Properties
  Accessible surface: 675.829  Positive charged surface: 395.6  Negative charged surface: 280.229  Volume: 381.25
  Hydrophobic surface: 618.448  Hydrophilic surface: 57.381
 
 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


MMs01169291
COMGENEX-ZINC04922617