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PUBCHEM-ZINC03725481

 MMsINC code: MMs03057826
Type: Neutral
Formula: C19H22Cl2N2O
SMILES:   Clc1cc(ccc1Cl)C(N1CCNCC1)c1ccccc1OCC
InChI:   InChI=1/C19H22Cl2N2O/c1-2-24-18-6-4-3-5-15(18)19(23-11-9-22-10-12-23)14-7-8-16(20)17(21)13-14/h3-8,13,19,22H,2,9-12H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.304 g/mol  logS: -4.78618  SlogP: 4.4822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277736  Sterimol/B1: 2.42433  Sterimol/B2: 5.21545  Sterimol/B3: 7.23885
  Sterimol/B4: 7.47216  Sterimol/L: 13.5683 
 
 Surface and Volume Properties
  Accessible surface: 588.126  Positive charged surface: 357.812  Negative charged surface: 230.314  Volume: 342.125
  Hydrophobic surface: 533.354  Hydrophilic surface: 54.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03057827
PUBCHEM-ZINC03725481