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CHEMDIV-ZINC00273165

MMsINC code: MMs00849038

Type: Ionized
Formula: C22H22FN2O+
SMILES:   Fc1ccc(cc1)C(=O)N1CC[NH+](CC1)Cc1cc2c(cc1)cccc2
InChI:   InChI=1/C22H21FN2O/c23-21-9-7-19(8-10-21)22(26)25-13-11-24(12-14-25)16-17-5-6-18-3-1-2-4-20(18)15-17/h1-10,15H,11-14,16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.6943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.429 g/mol  logS: -5.38812  SlogP: 2.7862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516549  Sterimol/B1: 2.69456  Sterimol/B2: 3.69246  Sterimol/B3: 4.50297
  Sterimol/B4: 4.64151  Sterimol/L: 19.9091 
 
 Surface and Volume Properties
  Accessible surface: 626.042  Positive charged surface: 377.867  Negative charged surface: 236.988  Volume: 349
  Hydrophobic surface: 573.271  Hydrophilic surface: 52.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs00849037
CHEMDIV-ZINC00273165