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PUBCHEM-ZINC06413676

 MMsINC code: MMs03715942
Type: Neutral
Formula: C23H25FN5O2+
SMILES:   Fc1ccccc1C[n+]1c2c([nH]c1NCCCc1ccccc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C23H24FN5O2/c1-27-20-19(21(30)28(2)23(27)31)29(15-17-12-6-7-13-18(17)24)22(26-20)25-14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3,(H,25,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.484 g/mol  logS: -5.15616  SlogP: 3.44247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603486  Sterimol/B1: 2.21951  Sterimol/B2: 2.2906  Sterimol/B3: 5.03779
  Sterimol/B4: 10.6858  Sterimol/L: 19.0624 
 
 Surface and Volume Properties
  Accessible surface: 695.093  Positive charged surface: 486.923  Negative charged surface: 208.169  Volume: 400.125
  Hydrophobic surface: 597.201  Hydrophilic surface: 97.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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.