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CHEMBRIDGE-ZINC02790527

 MMsINC code: MMs00716643
Type: Neutral
Formula: C22H28N2O2
SMILES:   O=C(NCCNC(=O)C(CC)c1ccccc1)C(CC)c1ccccc1
InChI:   InChI=1/C22H28N2O2/c1-3-19(17-11-7-5-8-12-17)21(25)23-15-16-24-22(26)20(4-2)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+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -5.0284  SlogP: 3.6064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806824  Sterimol/B1: 2.45893  Sterimol/B2: 5.18362  Sterimol/B3: 5.69313
  Sterimol/B4: 6.52979  Sterimol/L: 18.1272 
 
 Surface and Volume Properties
  Accessible surface: 682.335  Positive charged surface: 443.967  Negative charged surface: 238.369  Volume: 372.875
  Hydrophobic surface: 577.538  Hydrophilic surface: 104.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.