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PUBCHEM-ZINC05049366

 MMsINC code: MMs03193396
Type: Ionized
Formula: C22H25N2O2+
SMILES:   OC(C([NH+]1CCCCC1)c1ccccc1)C(=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H24N2O2/c25-21(18-15-23-19-12-6-5-11-17(18)19)22(26)20(16-9-3-1-4-10-16)24-13-7-2-8-14-24/h1,3-6,9-12,15,20,22-23,26H,2,7-8,13-14H2/p+1/t20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.454 g/mol  logS: -4.1727  SlogP: 2.6171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138978  Sterimol/B1: 2.42871  Sterimol/B2: 3.41365  Sterimol/B3: 5.07249
  Sterimol/B4: 7.986  Sterimol/L: 16.2232 
 
 Surface and Volume Properties
  Accessible surface: 584.716  Positive charged surface: 402.352  Negative charged surface: 179.736  Volume: 357.375
  Hydrophobic surface: 482.499  Hydrophilic surface: 102.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03193395
PUBCHEM-ZINC05049366