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PUBCHEM-ZINC06824627

 MMsINC code: MMs03869046
Type: Neutral
Formula: C22H30N2O5
SMILES:   O1CC(NC(=O)C(C\C=C\CCC1=O)CC(=O)N(Cc1ccccc1)CCO)C
InChI:   InChI=1/C22H30N2O5/c1-17-16-29-21(27)11-7-3-6-10-19(22(28)23-17)14-20(26)24(12-13-25)15-18-8-4-2-5-9-18/h2-6,8-9,17,19,25H,7,10-16H2,1H3,(H,23,28)/b6-3+/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.491 g/mol  logS: -2.06925  SlogP: 2.0682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086129  Sterimol/B1: 2.47409  Sterimol/B2: 2.60634  Sterimol/B3: 4.62346
  Sterimol/B4: 9.03443  Sterimol/L: 15.7718 
 
 Surface and Volume Properties
  Accessible surface: 636.505  Positive charged surface: 449.099  Negative charged surface: 187.406  Volume: 397.125
  Hydrophobic surface: 488.381  Hydrophilic surface: 148.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.