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CHEMBRIDGE-ZINC00624220

 MMsINC code: MMs00636638
Type: Neutral
Formula: C21H20Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1C1=COc2c(ccc(O)c2CN2CCN(CC2)C)C1=O
InChI:   InChI=1/C21H20Cl2N2O3/c1-24-6-8-25(9-7-24)11-16-19(26)5-4-15-20(27)17(12-28-21(15)16)14-3-2-13(22)10-18(14)23/h2-5,10,12,26H,6-9,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.308 g/mol  logS: -5.28409  SlogP: 4.329  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100455  Sterimol/B1: 2.29805  Sterimol/B2: 3.5983  Sterimol/B3: 4.65886
  Sterimol/B4: 9.3075  Sterimol/L: 17.2734 
 
 Surface and Volume Properties
  Accessible surface: 649.098  Positive charged surface: 387.921  Negative charged surface: 261.177  Volume: 369.75
  Hydrophobic surface: 573.378  Hydrophilic surface: 75.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00636639
CHEMBRIDGE-ZINC00624220