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ENAMINE-ZINC05695793

 MMsINC code: MMs01634857
Type: Tautomer
Formula: C22H24N3O3+
SMILES:   O1C(=NC(/C(=[NH+]\Cc2ccccc2)/CCCNC(=O)C)C1=O)c1ccccc1
InChI:   InChI=1/C22H23N3O3/c1-16(26)23-14-8-13-19(24-15-17-9-4-2-5-10-17)20-22(27)28-21(25-20)18-11-6-3-7-12-18/h2-7,9-12,20H,8,13-15H2,1H3,(H,23,26)/p+1/b24-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.452 g/mol  logS: -5.15099  SlogP: 1.2631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243421  Sterimol/B1: 2.20059  Sterimol/B2: 3.61015  Sterimol/B3: 7.02867
  Sterimol/B4: 9.5574  Sterimol/L: 16.8829 
 
 Surface and Volume Properties
  Accessible surface: 704.87  Positive charged surface: 424.953  Negative charged surface: 279.917  Volume: 378.375
  Hydrophobic surface: 570.012  Hydrophilic surface: 134.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01634856
ENAMINE-ZINC05695793