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ENAMINE-ZINC07089888

 MMsINC code: MMs01722432
Type: Neutral
Formula: C23H33ClN2O2
SMILES:   Clc1cc(C)c(OCCCC(=O)N\N=C\2/CCCCC/2C2CCCCC2)cc1
InChI:   InChI=1/C23H33ClN2O2/c1-17-16-19(24)13-14-22(17)28-15-7-12-23(27)26-25-21-11-6-5-10-20(21)18-8-3-2-4-9-18/h13-14,16,18,20H,2-12,15H2,1H3,(H,26,27)/b25-21+/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=93.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.982 g/mol  logS: -6.63159  SlogP: 6.05012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207036  Sterimol/B1: 2.71133  Sterimol/B2: 3.57159  Sterimol/B3: 3.78266
  Sterimol/B4: 8.62305  Sterimol/L: 21.0337 
 
 Surface and Volume Properties
  Accessible surface: 728.047  Positive charged surface: 501.397  Negative charged surface: 226.65  Volume: 408.125
  Hydrophobic surface: 683.744  Hydrophilic surface: 44.303
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.