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PUBCHEM-ZINC03760161

 MMsINC code: MMs03073103
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(CC)c1cc(ccc1OC)C(N1CC(CCC1)C(O)=O)c1ncccc1
InChI:   InChI=1/C21H26N2O4/c1-3-27-19-13-15(9-10-18(19)26-2)20(17-8-4-5-11-22-17)23-12-6-7-16(14-23)21(24)25/h4-5,8-11,13,16,20H,3,6-7,12,14H2,1-2H3,(H,24,25)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -2.65168  SlogP: 3.4704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319667  Sterimol/B1: 2.53072  Sterimol/B2: 6.50142  Sterimol/B3: 7.59931
  Sterimol/B4: 8.09498  Sterimol/L: 14.2345 
 
 Surface and Volume Properties
  Accessible surface: 654.917  Positive charged surface: 486.517  Negative charged surface: 168.4  Volume: 362.875
  Hydrophobic surface: 524.47  Hydrophilic surface: 130.447
 
 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.