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IFLAB-ZINC04941342

 MMsINC code: MMs02068549
Type: Neutral
Formula: C19H26N2O4
SMILES:   O1C(COC12CCCCC2)CNC(=O)C(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C19H26N2O4/c1-13-6-7-14(2)16(10-13)21-18(23)17(22)20-11-15-12-24-19(25-15)8-4-3-5-9-19/h6-7,10,15H,3-5,8-9,11-12H2,1-2H3,(H,20,22)(H,21,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.427 g/mol  logS: -4.35515  SlogP: 2.43394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735442  Sterimol/B1: 2.22484  Sterimol/B2: 2.73917  Sterimol/B3: 5.64121
  Sterimol/B4: 7.67722  Sterimol/L: 16.7484 
 
 Surface and Volume Properties
  Accessible surface: 632.432  Positive charged surface: 440.961  Negative charged surface: 191.471  Volume: 339.625
  Hydrophobic surface: 538.448  Hydrophilic surface: 93.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.