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ENAMINE-ZINC05695876

 MMsINC code: MMs01634882
Type: Neutral
Formula: C23H22FN5O
SMILES:   Fc1ccccc1C1(CCCC1)C(=O)Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H22FN5O/c1-15-14-20(29(28-15)22-25-18-10-4-5-11-19(18)26-22)27-21(30)23(12-6-7-13-23)16-8-2-3-9-17(16)24/h2-5,8-11,14H,6-7,12-13H2,1H3,(H,25,26)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.461 g/mol  logS: -6.84326  SlogP: 4.64662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183439  Sterimol/B1: 2.0412  Sterimol/B2: 4.07199  Sterimol/B3: 5.66286
  Sterimol/B4: 11.3743  Sterimol/L: 14.9067 
 
 Surface and Volume Properties
  Accessible surface: 651.622  Positive charged surface: 388.063  Negative charged surface: 263.559  Volume: 378.625
  Hydrophobic surface: 595.787  Hydrophilic surface: 55.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.