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PUBCHEM-ZINC05800621

 MMsINC code: MMs03392122
Type: Ionized
Formula: C22H25N2O3+
SMILES:   O=C1/C(=C(\O)/c2ccc(cc2)C)/C(N(CC[NH+](C)C)C1=O)c1ccccc1
InChI:   InChI=1/C22H24N2O3/c1-15-9-11-17(12-10-15)20(25)18-19(16-7-5-4-6-8-16)24(14-13-23(2)3)22(27)21(18)26/h4-12,19,25H,13-14H2,1-3H3/p+1/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -4.21002  SlogP: 1.65672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0976794  Sterimol/B1: 3.18806  Sterimol/B2: 3.70906  Sterimol/B3: 3.999
  Sterimol/B4: 8.96905  Sterimol/L: 17.5941 
 
 Surface and Volume Properties
  Accessible surface: 649.061  Positive charged surface: 439.664  Negative charged surface: 209.397  Volume: 370.375
  Hydrophobic surface: 500.848  Hydrophilic surface: 148.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03392115
PUBCHEM-ZINC05800621