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ENAMINE-ZINC05854700

 MMsINC code: MMs01642591
Type: Neutral
Formula: C20H21ClN2O2
SMILES:   Clc1ccc(OCC(=O)N\N=C/2\CCCc3c\2cc(cc3C)C)cc1
InChI:   InChI=1/C20H21ClN2O2/c1-13-10-14(2)17-4-3-5-19(18(17)11-13)22-23-20(24)12-25-16-8-6-15(21)7-9-16/h6-11H,3-5,12H2,1-2H3,(H,23,24)/b22-19+

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Potential Energy
Epot(MMFF94)=106.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.853 g/mol  logS: -6.17691  SlogP: 4.19241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107083  Sterimol/B1: 1.97526  Sterimol/B2: 2.82838  Sterimol/B3: 3.10637
  Sterimol/B4: 8.72687  Sterimol/L: 20.7268 
 
 Surface and Volume Properties
  Accessible surface: 641.911  Positive charged surface: 360.018  Negative charged surface: 281.893  Volume: 342.25
  Hydrophobic surface: 572.339  Hydrophilic surface: 69.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.