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PUBCHEM-ZINC06380064

 MMsINC code: MMs03693567
Type: Ionized
Formula: C22H28N3O4+
SMILES:   o1c(ccc1C)C1N(CCC[NH+](CC)CC)C(=O)C(O)=C1C(=O)c1ccncc1
InChI:   InChI=1/C22H27N3O4/c1-4-24(5-2)13-6-14-25-19(17-8-7-15(3)29-17)18(21(27)22(25)28)20(26)16-9-11-23-12-10-16/h7-12,19,27H,4-6,13-14H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -3.39911  SlogP: 1.97162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.208088  Sterimol/B1: 4.79855  Sterimol/B2: 5.50225  Sterimol/B3: 6.22768
  Sterimol/B4: 6.96613  Sterimol/L: 15.7005 
 
 Surface and Volume Properties
  Accessible surface: 704.839  Positive charged surface: 493.833  Negative charged surface: 211.006  Volume: 397.5
  Hydrophobic surface: 514.836  Hydrophilic surface: 190.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03693563
PUBCHEM-ZINC06380064