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PUBCHEM-ZINC04865594

 MMsINC code: MMs03179633
Type: Neutral
Formula: C23H23FN4O2
SMILES:   Fc1ccc(cc1)C(=O)Nc1n(ncc1C(=O)N1CC(CCC1)C)-c1ccccc1
InChI:   InChI=1/C23H23FN4O2/c1-16-6-5-13-27(15-16)23(30)20-14-25-28(19-7-3-2-4-8-19)21(20)26-22(29)17-9-11-18(24)12-10-17/h2-4,7-12,14,16H,5-6,13,15H2,1H3,(H,26,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.461 g/mol  logS: -5.11108  SlogP: 4.1358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730134  Sterimol/B1: 3.42497  Sterimol/B2: 4.17708  Sterimol/B3: 6.34826
  Sterimol/B4: 7.113  Sterimol/L: 16.3933 
 
 Surface and Volume Properties
  Accessible surface: 658.496  Positive charged surface: 388.54  Negative charged surface: 269.955  Volume: 382.125
  Hydrophobic surface: 583.043  Hydrophilic surface: 75.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.