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CHEMDIV-ZINC04564874

 MMsINC code: MMs00937830
Type: Neutral
Formula: C22H23FN4O
SMILES:   Fc1ccc(NC(=O)c2c3c(cccc3)c(nc2)N2CCN(CC2)CC)cc1
InChI:   InChI=1/C22H23FN4O/c1-2-26-11-13-27(14-12-26)21-19-6-4-3-5-18(19)20(15-24-21)22(28)25-17-9-7-16(23)8-10-17/h3-10,15H,2,11-14H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.451 g/mol  logS: -4.8822  SlogP: 3.7681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360406  Sterimol/B1: 2.74769  Sterimol/B2: 2.79155  Sterimol/B3: 4.49188
  Sterimol/B4: 8.31269  Sterimol/L: 20.3269 
 
 Surface and Volume Properties
  Accessible surface: 651.711  Positive charged surface: 437.581  Negative charged surface: 204.354  Volume: 363.75
  Hydrophobic surface: 583.397  Hydrophilic surface: 68.314
 
 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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Ions/Tautomers related molecules


MMs00937831
CHEMDIV-ZINC04564874