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ENAMINE-ZINC05384867

 MMsINC code: MMs01608635
Type: Neutral
Formula: C20H23ClN2O3
SMILES:   Clc1cc(C)c(OCCCC(=O)N\N=C(\CC)/c2ccc(O)cc2)cc1
InChI:   InChI=1/C20H23ClN2O3/c1-3-18(15-6-9-17(24)10-7-15)22-23-20(25)5-4-12-26-19-11-8-16(21)13-14(19)2/h6-11,13,24H,3-5,12H2,1-2H3,(H,23,25)/b22-18+

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Potential Energy
Epot(MMFF94)=95.7638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.868 g/mol  logS: -4.7394  SlogP: 4.44352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109361  Sterimol/B1: 2.05106  Sterimol/B2: 2.56632  Sterimol/B3: 3.5817
  Sterimol/B4: 7.49853  Sterimol/L: 22.5387 
 
 Surface and Volume Properties
  Accessible surface: 698.364  Positive charged surface: 398.471  Negative charged surface: 299.893  Volume: 359
  Hydrophobic surface: 569.522  Hydrophilic surface: 128.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.