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ENAMINE-ZINC03194215

MMsINC code: MMs01302347

Type: Ionized
Formula: C22H25FN3O+
SMILES:   Fc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+](CC)CC
InChI:   InChI=1/C22H24FN3O/c1-3-26(4-2)14-13-24-22(27)19-15-21(16-9-11-17(23)12-10-16)25-20-8-6-5-7-18(19)20/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.3487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.46 g/mol  logS: -5.33763  SlogP: 2.6954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369737  Sterimol/B1: 2.28984  Sterimol/B2: 3.45252  Sterimol/B3: 4.81645
  Sterimol/B4: 9.5854  Sterimol/L: 18.0443 
 
 Surface and Volume Properties
  Accessible surface: 664.052  Positive charged surface: 415.729  Negative charged surface: 240.031  Volume: 370.875
  Hydrophobic surface: 551.163  Hydrophilic surface: 112.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs01302346
ENAMINE-ZINC03194215