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PUBCHEM-ZINC05640669

 MMsINC code: MMs03332266
Type: Neutral
Formula: C21H25Cl2N3O
SMILES:   ClCCN(CCCNc1c2c(nc3c1cccc3)c(OC)ccc2)CCCl
InChI:   InChI=1/C21H25Cl2N3O/c1-27-19-9-4-7-17-20(16-6-2-3-8-18(16)25-21(17)19)24-12-5-13-26(14-10-22)15-11-23/h2-4,6-9H,5,10-15H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.357 g/mol  logS: -5.29716  SlogP: 4.9782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0573784  Sterimol/B1: 3.13874  Sterimol/B2: 4.22522  Sterimol/B3: 4.39177
  Sterimol/B4: 8.90728  Sterimol/L: 18.1349 
 
 Surface and Volume Properties
  Accessible surface: 696.097  Positive charged surface: 413.548  Negative charged surface: 273.281  Volume: 387.5
  Hydrophobic surface: 500.44  Hydrophilic surface: 195.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03332267
PUBCHEM-ZINC05640669