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PUBCHEM-ZINC03760205

 MMsINC code: MMs03073109
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(CC)c1cc(ccc1OC)C(N1CC(CCC1)C(O)=O)Cc1ncccc1
InChI:   InChI=1/C22H28N2O4/c1-3-28-21-13-16(9-10-20(21)27-2)19(14-18-8-4-5-11-23-18)24-12-6-7-17(15-24)22(25)26/h4-5,8-11,13,17,19H,3,6-7,12,14-15H2,1-2H3,(H,25,26)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -2.71315  SlogP: 3.66477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365421  Sterimol/B1: 2.4952  Sterimol/B2: 4.89927  Sterimol/B3: 6.88466
  Sterimol/B4: 8.178  Sterimol/L: 15.0855 
 
 Surface and Volume Properties
  Accessible surface: 667.235  Positive charged surface: 493.547  Negative charged surface: 173.688  Volume: 381.375
  Hydrophobic surface: 533.574  Hydrophilic surface: 133.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.