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PUBCHEM-ZINC04959835

 MMsINC code: MMs03186373
Type: Neutral
Formula: C22H23ClN2O2
SMILES:   Clc1cc(C(NC(=O)CCCC)c2ccc(cc2)C)c(O)c2ncccc12
InChI:   InChI=1/C22H23ClN2O2/c1-3-4-7-19(26)25-20(15-10-8-14(2)9-11-15)17-13-18(23)16-6-5-12-24-21(16)22(17)27/h5-6,8-13,20,27H,3-4,7H2,1-2H3,(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.891 g/mol  logS: -5.97328  SlogP: 5.39352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112893  Sterimol/B1: 3.21385  Sterimol/B2: 3.58917  Sterimol/B3: 5.58032
  Sterimol/B4: 9.09925  Sterimol/L: 17.8311 
 
 Surface and Volume Properties
  Accessible surface: 661.114  Positive charged surface: 401.155  Negative charged surface: 255.257  Volume: 371.25
  Hydrophobic surface: 559.573  Hydrophilic surface: 101.541
 
 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.