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PUBCHEM-ZINC03725802

 MMsINC code: MMs03058112
Type: Neutral
Formula: C21H26Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1C(N1CCNCC1)c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C21H26Cl2N2O2/c1-3-26-19-8-5-15(13-20(19)27-4-2)21(25-11-9-24-10-12-25)17-7-6-16(22)14-18(17)23/h5-8,13-14,21,24H,3-4,9-12H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.357 g/mol  logS: -5.16377  SlogP: 4.8809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327157  Sterimol/B1: 2.84575  Sterimol/B2: 4.12348  Sterimol/B3: 7.02485
  Sterimol/B4: 8.16473  Sterimol/L: 14.5024 
 
 Surface and Volume Properties
  Accessible surface: 675.51  Positive charged surface: 444.063  Negative charged surface: 231.447  Volume: 385.625
  Hydrophobic surface: 583.649  Hydrophilic surface: 91.861
 
 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


MMs03058113
PUBCHEM-ZINC03725802