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PUBCHEM-ZINC04614008

 MMsINC code: MMs03141583
Type: Neutral
Formula: C21H38N2O2
SMILES:   O=C(NCC(CNC(=O)CCC1CCCC1)(C)C)CCC1CCCC1
InChI:   InChI=1/C21H38N2O2/c1-21(2,15-22-19(24)13-11-17-7-3-4-8-17)16-23-20(25)14-12-18-9-5-6-10-18/h17-18H,3-16H2,1-2H3,(H,22,24)(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.547 g/mol  logS: -5.90737  SlogP: 4.1858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231874  Sterimol/B1: 2.37247  Sterimol/B2: 2.79265  Sterimol/B3: 4.43793
  Sterimol/B4: 4.86625  Sterimol/L: 24.1303 
 
 Surface and Volume Properties
  Accessible surface: 710.72  Positive charged surface: 556.655  Negative charged surface: 154.064  Volume: 382.5
  Hydrophobic surface: 605.233  Hydrophilic surface: 105.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.