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PUBCHEM-ZINC03690146

 MMsINC code: MMs03043445
Type: Neutral
Formula: C20H22Cl2N2O
SMILES:   Clc1cc(Cl)ccc1-c1[nH]c2c(cc(OC)cc2C)c1CCCCN
InChI:   InChI=1/C20H22Cl2N2O/c1-12-9-14(25-2)11-17-15(5-3-4-8-23)20(24-19(12)17)16-7-6-13(21)10-18(16)22/h6-7,9-11,24H,3-5,8,23H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.315 g/mol  logS: -5.87932  SlogP: 5.74009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939146  Sterimol/B1: 2.66879  Sterimol/B2: 3.80869  Sterimol/B3: 5.70958
  Sterimol/B4: 8.89572  Sterimol/L: 15.3455 
 
 Surface and Volume Properties
  Accessible surface: 645.944  Positive charged surface: 393.792  Negative charged surface: 247.973  Volume: 357.125
  Hydrophobic surface: 554.568  Hydrophilic surface: 91.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03043446
PUBCHEM-ZINC03690146