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COMGENEX-ZINC04902856

 MMsINC code: MMs01166623
Type: Neutral
Formula: C22H23FN4O
SMILES:   Fc1ccccc1-c1nn(c(c1)C(=O)N1CCN(CC1)CC)-c1ccccc1
InChI:   InChI=1/C22H23FN4O/c1-2-25-12-14-26(15-13-25)22(28)21-16-20(18-10-6-7-11-19(18)23)24-27(21)17-8-4-3-5-9-17/h3-11,16H,2,12-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.451 g/mol  logS: -4.79595  SlogP: 3.4561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938322  Sterimol/B1: 3.11465  Sterimol/B2: 4.60511  Sterimol/B3: 4.78079
  Sterimol/B4: 10.1683  Sterimol/L: 15.588 
 
 Surface and Volume Properties
  Accessible surface: 650.565  Positive charged surface: 422.919  Negative charged surface: 227.646  Volume: 364.75
  Hydrophobic surface: 589.864  Hydrophilic surface: 60.701
 
 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


MMs01166624
COMGENEX-ZINC04902856