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CHEMDIV-ZINC07000349

 MMsINC code: MMs01069237
Type: Neutral
Formula: C23H25FN4O
SMILES:   Fc1ccc(NC(=O)c2cnn(c2C2CCNCC2)-c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C23H25FN4O/c1-15-3-8-20(13-16(15)2)28-22(17-9-11-25-12-10-17)21(14-26-28)23(29)27-19-6-4-18(24)5-7-19/h3-8,13-14,17,25H,9-12H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.478 g/mol  logS: -5.13343  SlogP: 4.34754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611027  Sterimol/B1: 3.37554  Sterimol/B2: 4.0617  Sterimol/B3: 5.17441
  Sterimol/B4: 5.29963  Sterimol/L: 18.8505 
 
 Surface and Volume Properties
  Accessible surface: 649.933  Positive charged surface: 413.575  Negative charged surface: 236.358  Volume: 380.875
  Hydrophobic surface: 590.127  Hydrophilic surface: 59.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01069238
CHEMDIV-ZINC07000349