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ENAMINE-ZINC03520366

 MMsINC code: MMs01488455
Type: Neutral
Formula: C20H24ClN3O3
SMILES:   Clc1ccccc1Cn1nc(C)c(C(OCC(=O)N2CCCCC2)=O)c1C
InChI:   InChI=1/C20H24ClN3O3/c1-14-19(20(26)27-13-18(25)23-10-6-3-7-11-23)15(2)24(22-14)12-16-8-4-5-9-17(16)21/h4-5,8-9H,3,6-7,10-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.883 g/mol  logS: -4.04636  SlogP: 3.63734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918109  Sterimol/B1: 2.24382  Sterimol/B2: 2.24723  Sterimol/B3: 6.64983
  Sterimol/B4: 8.10796  Sterimol/L: 17.5836 
 
 Surface and Volume Properties
  Accessible surface: 671.926  Positive charged surface: 420.151  Negative charged surface: 251.775  Volume: 368.625
  Hydrophobic surface: 586.009  Hydrophilic surface: 85.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.