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ENAMINE-ZINC06053081

 MMsINC code: MMs01652086
Type: Neutral
Formula: C22H23ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)C=1C(NC(=O)NC=1C)c1ccc(OCCCC)cc1
InChI:   InChI=1/C22H23ClN2O3/c1-3-4-13-28-18-11-7-15(8-12-18)20-19(14(2)24-22(27)25-20)21(26)16-5-9-17(23)10-6-16/h5-12,20H,3-4,13H2,1-2H3,(H2,24,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.89 g/mol  logS: -6.03751  SlogP: 5.1252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0869382  Sterimol/B1: 3.84665  Sterimol/B2: 4.51305  Sterimol/B3: 5.96548
  Sterimol/B4: 6.86412  Sterimol/L: 18.6003 
 
 Surface and Volume Properties
  Accessible surface: 673.316  Positive charged surface: 382.359  Negative charged surface: 290.957  Volume: 376.375
  Hydrophobic surface: 530.923  Hydrophilic surface: 142.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.