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PUBCHEM-ZINC04959838

 MMsINC code: MMs03186376
Type: Neutral
Formula: C21H20Cl2N2O2
SMILES:   Clc1cc(C(NC(=O)CCCC)c2ccc(Cl)cc2)c(O)c2ncccc12
InChI:   InChI=1/C21H20Cl2N2O2/c1-2-3-6-18(26)25-19(13-7-9-14(22)10-8-13)16-12-17(23)15-5-4-11-24-20(15)21(16)27/h4-5,7-12,19,27H,2-3,6H2,1H3,(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.309 g/mol  logS: -6.23365  SlogP: 5.7385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112884  Sterimol/B1: 3.0794  Sterimol/B2: 3.69361  Sterimol/B3: 5.53445
  Sterimol/B4: 9.52742  Sterimol/L: 17.8628 
 
 Surface and Volume Properties
  Accessible surface: 661.905  Positive charged surface: 360.657  Negative charged surface: 295.813  Volume: 369.25
  Hydrophobic surface: 558.086  Hydrophilic surface: 103.819
 
 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.