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PUBCHEM-ZINC03719756

 MMsINC code: MMs03056332
Type: Neutral
Formula: C21H26Cl2N2O
SMILES:   Clc1c(cccc1Cl)C1NCCc2c1ccc(OCCN(CC)CC)c2
InChI:   InChI=1/C21H26Cl2N2O/c1-3-25(4-2)12-13-26-16-8-9-17-15(14-16)10-11-24-21(17)18-6-5-7-19(22)20(18)23/h5-9,14,21,24H,3-4,10-13H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.358 g/mol  logS: -5.14842  SlogP: 5.04457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106931  Sterimol/B1: 2.08875  Sterimol/B2: 4.06052  Sterimol/B3: 6.8053
  Sterimol/B4: 7.26749  Sterimol/L: 15.6163 
 
 Surface and Volume Properties
  Accessible surface: 662.465  Positive charged surface: 402.925  Negative charged surface: 259.541  Volume: 377.875
  Hydrophobic surface: 598.444  Hydrophilic surface: 64.021
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03056333
PUBCHEM-ZINC03719756