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MAYBRIDGE-ZINC01033587

 MMsINC code: MMs02150366
Type: Neutral
Formula: C21H16Cl2N2O2
SMILES:   Clc1cc(ccc1Cl)COC=1c2nc(cn2C=CC=1)-c1ccc(OC)cc1
InChI:   InChI=1/C21H16Cl2N2O2/c1-26-16-7-5-15(6-8-16)19-12-25-10-2-3-20(21(25)24-19)27-13-14-4-9-17(22)18(23)11-14/h2-12H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.277 g/mol  logS: -6.38417  SlogP: 6.1739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334476  Sterimol/B1: 3.69182  Sterimol/B2: 4.66793  Sterimol/B3: 4.73949
  Sterimol/B4: 8.33755  Sterimol/L: 18.628 
 
 Surface and Volume Properties
  Accessible surface: 676.365  Positive charged surface: 343.209  Negative charged surface: 333.157  Volume: 358
  Hydrophobic surface: 630.606  Hydrophilic surface: 45.759
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.