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PUBCHEM-ZINC05893298

 MMsINC code: MMs03432721
Type: Neutral
Formula: C23H21FN3O+
SMILES:   Fc1ccc(cc1)C1Nc2[n+](c3c([nH]2)cccc3)C(C1)c1ccc(OC)cc1
InChI:   InChI=1/C23H20FN3O/c1-28-18-12-8-16(9-13-18)22-14-20(15-6-10-17(24)11-7-15)26-23-25-19-4-2-3-5-21(19)27(22)23/h2-13,20,22H,14H2,1H3,(H,25,26)/p+1/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.439 g/mol  logS: -6.30417  SlogP: 4.9404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139416  Sterimol/B1: 2.15007  Sterimol/B2: 2.75958  Sterimol/B3: 5.70057
  Sterimol/B4: 10.203  Sterimol/L: 15.649 
 
 Surface and Volume Properties
  Accessible surface: 623.433  Positive charged surface: 400.249  Negative charged surface: 223.184  Volume: 355.375
  Hydrophobic surface: 548.92  Hydrophilic surface: 74.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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.