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PUBCHEM-ZINC03724815

 MMsINC code: MMs03057590
Type: Neutral
Formula: C19H22Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1C(N1CCNCC1)c1c(OC)cccc1OC
InChI:   InChI=1/C19H22Cl2N2O2/c1-24-16-4-3-5-17(25-2)18(16)19(23-10-8-22-9-11-23)14-7-6-13(20)12-15(14)21/h3-7,12,19,22H,8-11H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.303 g/mol  logS: -4.50935  SlogP: 4.1007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.51246  Sterimol/B1: 2.49891  Sterimol/B2: 4.77227  Sterimol/B3: 7.50846
  Sterimol/B4: 8.31295  Sterimol/L: 12.0382 
 
 Surface and Volume Properties
  Accessible surface: 580.758  Positive charged surface: 390.147  Negative charged surface: 190.61  Volume: 349.5
  Hydrophobic surface: 547.221  Hydrophilic surface: 33.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03057591
PUBCHEM-ZINC03724815