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PUBCHEM-ZINC06016894

 MMsINC code: MMs03492959
Type: Neutral
Formula: C25H20ClFN5O+
SMILES:   Clc1ccc(cc1)C(=O)Nc1[n+]([nH]c(c1)C)-c1nc2c(n1Cc1ccccc1F)ccc
c2
InChI:   InChI=1/C25H19ClFN5O/c1-16-14-23(29-24(33)17-10-12-19(26)13-11-17)32(30-16)25-28-21-8-4-5-9-22(21)31(25)15-18-6-2-3-7-20(18)27/h2-14H,15H2,1H3,(H,29,30,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.92 g/mol  logS: -7.82166  SlogP: 5.30902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11554  Sterimol/B1: 2.19442  Sterimol/B2: 2.54301  Sterimol/B3: 6.52937
  Sterimol/B4: 11.9407  Sterimol/L: 16.9249 
 
 Surface and Volume Properties
  Accessible surface: 698.232  Positive charged surface: 348.399  Negative charged surface: 349.833  Volume: 413.25
  Hydrophobic surface: 614.968  Hydrophilic surface: 83.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.