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PUBCHEM-ZINC05902461

 MMsINC code: MMs03436693
Type: Neutral
Formula: C22H22N5O3+
SMILES:   OC1CN(c2[n+](c3c([nH]2)N(C)C(=O)N(Cc2ccccc2)C3=O)C1)c1ccccc1
InChI:   InChI=1/C22H21N5O3/c1-24-19-18(20(29)27(22(24)30)12-15-8-4-2-5-9-15)26-14-17(28)13-25(21(26)23-19)16-10-6-3-7-11-16/h2-11,17,28H,12-14H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.45 g/mol  logS: -4.73115  SlogP: 2.5598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889774  Sterimol/B1: 2.03334  Sterimol/B2: 3.37418  Sterimol/B3: 4.57919
  Sterimol/B4: 9.51304  Sterimol/L: 17.0899 
 
 Surface and Volume Properties
  Accessible surface: 651.596  Positive charged surface: 443.804  Negative charged surface: 207.793  Volume: 378.25
  Hydrophobic surface: 517.623  Hydrophilic surface: 133.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules: no related molecules available.