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ANALYTICONDISCOVERY-ZINC05414006

 MMsINC code: MMs00036877
Type: Neutral
Formula: C21H38N2O2
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)NC1CCCCC1)CCCCC
InChI:   InChI=1/C21H38N2O2/c1-3-5-7-12-21(25)23-14-13-18(17(4-2)16-23)15-20(24)22-19-10-8-6-9-11-19/h17-19H,3-16H2,1-2H3,(H,22,24)/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=37.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.547 g/mol  logS: -4.28324  SlogP: 4.2804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442234  Sterimol/B1: 2.06522  Sterimol/B2: 3.39198  Sterimol/B3: 4.45927
  Sterimol/B4: 9.26162  Sterimol/L: 20.5993 
 
 Surface and Volume Properties
  Accessible surface: 676.905  Positive charged surface: 544.079  Negative charged surface: 132.826  Volume: 382.875
  Hydrophobic surface: 580.858  Hydrophilic surface: 96.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.