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ENAMINE-ZINC03520343

 MMsINC code: MMs01488444
Type: Neutral
Formula: C22H28ClN3O3
SMILES:   Clc1ccccc1Cn1nc(C)c(C(OCC(=O)N2CC(CC(C2)C)C)=O)c1C
InChI:   InChI=1/C22H28ClN3O3/c1-14-9-15(2)11-25(10-14)20(27)13-29-22(28)21-16(3)24-26(17(21)4)12-18-7-5-6-8-19(18)23/h5-8,14-15H,9-13H2,1-4H3/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=91.8373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.937 g/mol  logS: -4.4499  SlogP: 4.12934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952128  Sterimol/B1: 2.11341  Sterimol/B2: 2.15559  Sterimol/B3: 6.90531
  Sterimol/B4: 7.6432  Sterimol/L: 17.72 
 
 Surface and Volume Properties
  Accessible surface: 711.563  Positive charged surface: 441.995  Negative charged surface: 269.568  Volume: 401.875
  Hydrophobic surface: 591.356  Hydrophilic surface: 120.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.