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PUBCHEM-ZINC03679364

 MMsINC code: MMs03040543
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(CCCC)c1cc(ccc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C22H24N2O3/c1-2-3-11-27-15-8-6-7-14(12-15)20-21-17(13-19(24-20)22(25)26)16-9-4-5-10-18(16)23-21/h4-10,12,19-20,23-24H,2-3,11,13H2,1H3,(H,25,26)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.61039  SlogP: 4.13057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520173  Sterimol/B1: 2.56223  Sterimol/B2: 5.41939  Sterimol/B3: 6.23802
  Sterimol/B4: 6.71006  Sterimol/L: 18.2415 
 
 Surface and Volume Properties
  Accessible surface: 655.513  Positive charged surface: 417.2  Negative charged surface: 233.672  Volume: 358.625
  Hydrophobic surface: 507.523  Hydrophilic surface: 147.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.