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PUBCHEM-ZINC04678995

 MMsINC code: MMs03154155
Type: Neutral
Formula: C21H38N2O3
SMILES:   O1CCCC1CNC(=O)CCC(=O)NC1CCCCCCCCCCC1
InChI:   InChI=1/C21H38N2O3/c24-20(22-17-19-13-10-16-26-19)14-15-21(25)23-18-11-8-6-4-2-1-3-5-7-9-12-18/h18-19H,1-17H2,(H,22,24)(H,23,25)/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.546 g/mol  logS: -4.957  SlogP: 3.8513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100168  Sterimol/B1: 2.565  Sterimol/B2: 4.67429  Sterimol/B3: 5.34706
  Sterimol/B4: 7.34372  Sterimol/L: 18.3347 
 
 Surface and Volume Properties
  Accessible surface: 676.427  Positive charged surface: 524.801  Negative charged surface: 151.626  Volume: 390.25
  Hydrophobic surface: 593.391  Hydrophilic surface: 83.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.