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CHEMBRIDGE-ZINC01018105

 MMsINC code: MMs00652130
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)N(C)C(C)=C1C(OCCc1ccccc1)=O
InChI:   InChI=1/C22H24N2O5/c1-14-19(21(26)29-12-11-15-7-5-4-6-8-15)20(23-22(27)24(14)2)16-9-10-17(25)18(13-16)28-3/h4-10,13,20,25H,11-12H2,1-3H3,(H,23,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -3.92937  SlogP: 3.25227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118406  Sterimol/B1: 2.27192  Sterimol/B2: 2.76049  Sterimol/B3: 5.1566
  Sterimol/B4: 9.88239  Sterimol/L: 16.7235 
 
 Surface and Volume Properties
  Accessible surface: 648.429  Positive charged surface: 447.966  Negative charged surface: 200.462  Volume: 375.875
  Hydrophobic surface: 509.681  Hydrophilic surface: 138.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.