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ASINEX-ZINC04882813

MMsINC code: MMs00393174

Type: Ionized
Formula: C22H27FN3O+
SMILES:   Fc1ccc(cc1)C[NH+]1C2CC(NC(=O)NCc3ccccc3)CC1CC2
InChI:   InChI=1/C22H26FN3O/c23-18-8-6-17(7-9-18)15-26-20-10-11-21(26)13-19(12-20)25-22(27)24-14-16-4-2-1-3-5-16/h1-9,19-21H,10-15H2,(H2,24,25,27)/p+1/t19-,20-,21+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.476 g/mol  logS: -4.41337  SlogP: 2.9362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0665323  Sterimol/B1: 3.14171  Sterimol/B2: 4.19735  Sterimol/B3: 4.21276
  Sterimol/B4: 7.21352  Sterimol/L: 18.1248 
 
 Surface and Volume Properties
  Accessible surface: 663.803  Positive charged surface: 428.324  Negative charged surface: 235.479  Volume: 373.125
  Hydrophobic surface: 588.171  Hydrophilic surface: 75.632
 
 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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MMs00393173
ASINEX-ZINC04882813