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PUBCHEM-ZINC03740802

 MMsINC code: MMs03066518
Type: Neutral
Formula: C19H20Cl2N2O
SMILES:   Clc1cc(-c2[nH]c3c(cccc3Cl)c2CCCCN)c(OC)cc1
InChI:   InChI=1/C19H20Cl2N2O/c1-24-17-9-8-12(20)11-15(17)18-13(5-2-3-10-22)14-6-4-7-16(21)19(14)23-18/h4,6-9,11,23H,2-3,5,10,22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.288 g/mol  logS: -5.71885  SlogP: 5.43167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28978  Sterimol/B1: 2.43898  Sterimol/B2: 2.65801  Sterimol/B3: 8.56789
  Sterimol/B4: 9.09412  Sterimol/L: 13.2116 
 
 Surface and Volume Properties
  Accessible surface: 624.314  Positive charged surface: 365.379  Negative charged surface: 254.782  Volume: 338.5
  Hydrophobic surface: 539.146  Hydrophilic surface: 85.168
 
 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


MMs03066519
PUBCHEM-ZINC03740802