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PUBCHEM-ZINC06570176

 MMsINC code: MMs03802681
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(CC)c1cc(ccc1OC)C(N1CCCCC1C(O)=O)Cc1ncccc1
InChI:   InChI=1/C22H28N2O4/c1-3-28-21-14-16(10-11-20(21)27-2)19(15-17-8-4-6-12-23-17)24-13-7-5-9-18(24)22(25)26/h4,6,8,10-12,14,18-19H,3,5,7,9,13,15H2,1-2H3,(H,25,26)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -3.15844  SlogP: 3.80727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155535  Sterimol/B1: 2.5407  Sterimol/B2: 4.42656  Sterimol/B3: 4.47883
  Sterimol/B4: 8.3047  Sterimol/L: 14.6856 
 
 Surface and Volume Properties
  Accessible surface: 643.167  Positive charged surface: 474.817  Negative charged surface: 168.35  Volume: 375
  Hydrophobic surface: 531.378  Hydrophilic surface: 111.789
 
 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.