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NIH-ZINC05235329

 MMsINC code: MMs02536739
Type: Ionized
Formula: C22H26N3O4+
SMILES:   O(C)c1cc(ccc1)C\1N(CCC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1ccncc
1
InChI:   InChI=1/C22H25N3O4/c1-24(2)12-5-13-25-19(16-6-4-7-17(14-16)29-3)18(21(27)22(25)28)20(26)15-8-10-23-11-9-15/h4,6-11,14,19,26H,5,12-13H2,1-3H3/p+1/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -2.73011  SlogP: 1.142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0966314  Sterimol/B1: 3.06193  Sterimol/B2: 3.7296  Sterimol/B3: 4.16254
  Sterimol/B4: 9.94307  Sterimol/L: 17.2566 
 
 Surface and Volume Properties
  Accessible surface: 680.677  Positive charged surface: 534.819  Negative charged surface: 145.858  Volume: 391.5
  Hydrophobic surface: 495.274  Hydrophilic surface: 185.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs02536733
NIH-ZINC05235329