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ASINEX-ZINC04882864

MMsINC code: MMs00393183

Type: Ionized
Formula: C21H31FN3O+
SMILES:   Fc1ccc(cc1)C[NH+]1C2CC(NC(=O)NC3CCCCC3)CC1CC2
InChI:   InChI=1/C21H30FN3O/c22-16-8-6-15(7-9-16)14-25-19-10-11-20(25)13-18(12-19)24-21(26)23-17-4-2-1-3-5-17/h6-9,17-20H,1-5,10-14H2,(H2,23,24,26)/p+1/t18-,19+,20-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=12.8287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.497 g/mol  logS: -4.11661  SlogP: 2.8023  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0613904  Sterimol/B1: 3.0174  Sterimol/B2: 3.07206  Sterimol/B3: 4.7331
  Sterimol/B4: 4.8193  Sterimol/L: 20.0566 
 
 Surface and Volume Properties
  Accessible surface: 639.237  Positive charged surface: 460.18  Negative charged surface: 179.057  Volume: 369.875
  Hydrophobic surface: 585.561  Hydrophilic surface: 53.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 1

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MMs00393182
ASINEX-ZINC04882864