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CHEMBRIDGE-ZINC00752779

 MMsINC code: MMs00643133
Type: Neutral
Formula: C23H23FN4O2
SMILES:   Fc1cc(ccc1)C(=O)Nc1n(ncc1C(=O)N1CCCCCC1)-c1ccccc1
InChI:   InChI=1/C23H23FN4O2/c24-18-10-8-9-17(15-18)22(29)26-21-20(23(30)27-13-6-1-2-7-14-27)16-25-28(21)19-11-4-3-5-12-19/h3-5,8-12,15-16H,1-2,6-7,13-14H2,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.461 g/mol  logS: -5.11108  SlogP: 4.2799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140326  Sterimol/B1: 3.10634  Sterimol/B2: 3.96527  Sterimol/B3: 4.533
  Sterimol/B4: 9.66841  Sterimol/L: 14.5795 
 
 Surface and Volume Properties
  Accessible surface: 639.437  Positive charged surface: 385.423  Negative charged surface: 254.014  Volume: 382.375
  Hydrophobic surface: 585.031  Hydrophilic surface: 54.406
 
 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: no related molecules available.