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CHEMBRIDGE-ZINC04646639

 MMsINC code: MMs00774104
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(C(CC)C(=O)NCCNC(=O)C(Oc1ccccc1)CC)c1ccccc1
InChI:   InChI=1/C22H28N2O4/c1-3-19(27-17-11-7-5-8-12-17)21(25)23-15-16-24-22(26)20(4-2)28-18-13-9-6-10-14-18/h5-14,19-20H,3-4,15-16H2,1-2H3,(H,23,25)(H,24,26)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -4.68308  SlogP: 2.934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046595  Sterimol/B1: 2.45043  Sterimol/B2: 2.90591  Sterimol/B3: 5.37582
  Sterimol/B4: 5.75212  Sterimol/L: 22.2411 
 
 Surface and Volume Properties
  Accessible surface: 724.273  Positive charged surface: 454.776  Negative charged surface: 269.497  Volume: 385.5
  Hydrophobic surface: 591.509  Hydrophilic surface: 132.764
 
 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.