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CHEMDIV-ZINC04032808

 MMsINC code: MMs00923137
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C(C(=O)NCCC1=Cc2c(NC1=O)c(OC)ccc2OC)C)c1ccccc1
InChI:   InChI=1/C22H24N2O5/c1-14(29-16-7-5-4-6-8-16)21(25)23-12-11-15-13-17-18(27-2)9-10-19(28-3)20(17)24-22(15)26/h4-10,13-14H,11-12H2,1-3H3,(H,23,25)(H,24,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.55196  SlogP: 3.0131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387776  Sterimol/B1: 2.57972  Sterimol/B2: 2.79653  Sterimol/B3: 5.26275
  Sterimol/B4: 8.22381  Sterimol/L: 21.2488 
 
 Surface and Volume Properties
  Accessible surface: 698.358  Positive charged surface: 485.98  Negative charged surface: 212.378  Volume: 379.125
  Hydrophobic surface: 563.964  Hydrophilic surface: 134.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.