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PUBCHEM-ZINC06884968

 MMsINC code: MMs03889332
Type: Neutral
Formula: C22H26N2O3
SMILES:   OCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NC1CCCC1
InChI:   InChI=1/C22H26N2O3/c25-15-19(21(26)23-18-13-7-8-14-18)24-22(27)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-6,9-12,18-20,25H,7-8,13-15H2,(H,23,26)(H,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -4.16089  SlogP: 2.3544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968448  Sterimol/B1: 2.54683  Sterimol/B2: 4.03268  Sterimol/B3: 4.30465
  Sterimol/B4: 8.42335  Sterimol/L: 17.4319 
 
 Surface and Volume Properties
  Accessible surface: 661.298  Positive charged surface: 435.749  Negative charged surface: 225.549  Volume: 367.125
  Hydrophobic surface: 565.982  Hydrophilic surface: 95.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.