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CHEMDIV-ZINC02457471

 MMsINC code: MMs00876392
Type: Neutral
Formula: C20H34N2O3
SMILES:   O1CCCC1CN(C(=O)C)C1(CCCCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H34N2O3/c1-16(23)22(15-18-11-8-14-25-18)20(12-6-3-7-13-20)19(24)21-17-9-4-2-5-10-17/h17-18H,2-15H2,1H3,(H,21,24)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.503 g/mol  logS: -3.47435  SlogP: 3.1657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229014  Sterimol/B1: 2.36702  Sterimol/B2: 2.42905  Sterimol/B3: 6.32592
  Sterimol/B4: 8.19168  Sterimol/L: 14.406 
 
 Surface and Volume Properties
  Accessible surface: 569.732  Positive charged surface: 423.666  Negative charged surface: 146.066  Volume: 355.75
  Hydrophobic surface: 522.761  Hydrophilic surface: 46.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.