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PUBCHEM-ZINC05796499

 MMsINC code: MMs03390009
Type: Neutral
Formula: C23H23FN5O2+
SMILES:   Fc1ccc(N2CC(C[n+]3c4c([nH]c23)N(C)C(=O)N(Cc2ccccc2)C4=O)C)cc
1
InChI:   InChI=1/C23H22FN5O2/c1-15-12-27(18-10-8-17(24)9-11-18)22-25-20-19(28(22)13-15)21(30)29(23(31)26(20)2)14-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.468 g/mol  logS: -5.63221  SlogP: 3.9741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090467  Sterimol/B1: 2.01757  Sterimol/B2: 3.27033  Sterimol/B3: 4.67576
  Sterimol/B4: 9.86111  Sterimol/L: 17.1775 
 
 Surface and Volume Properties
  Accessible surface: 676.315  Positive charged surface: 450.218  Negative charged surface: 226.097  Volume: 388.625
  Hydrophobic surface: 570.96  Hydrophilic surface: 105.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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.