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CHEMBRIDGE-ZINC04628798

 MMsINC code: MMs00773757
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(CC)c1ccccc1C(=O)NCCCCNC(=O)c1ccccc1OCC
InChI:   InChI=1/C22H28N2O4/c1-3-27-19-13-7-5-11-17(19)21(25)23-15-9-10-16-24-22(26)18-12-6-8-14-20(18)28-4-2/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -4.6302  SlogP: 3.424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00580566  Sterimol/B1: 2.37785  Sterimol/B2: 2.38698  Sterimol/B3: 2.79592
  Sterimol/B4: 8.63818  Sterimol/L: 21.6822 
 
 Surface and Volume Properties
  Accessible surface: 741.554  Positive charged surface: 514.909  Negative charged surface: 226.645  Volume: 388
  Hydrophobic surface: 618.478  Hydrophilic surface: 123.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.