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PUBCHEM-ZINC05650315

 MMsINC code: MMs03336537
Type: Neutral
Formula: C21H26ClN3O
SMILES:   ClCCN(CCCNc1c2c(nc3c1cccc3)c(OC)ccc2)CC
InChI:   InChI=1/C21H26ClN3O/c1-3-25(15-12-22)14-7-13-23-20-16-8-4-5-10-18(16)24-21-17(20)9-6-11-19(21)26-2/h4-6,8-11H,3,7,12-15H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.912 g/mol  logS: -4.85909  SlogP: 4.7593  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0575019  Sterimol/B1: 2.25953  Sterimol/B2: 5.77726  Sterimol/B3: 6.05456
  Sterimol/B4: 6.24107  Sterimol/L: 17.7682 
 
 Surface and Volume Properties
  Accessible surface: 674.483  Positive charged surface: 439.201  Negative charged surface: 225.935  Volume: 371.375
  Hydrophobic surface: 528.548  Hydrophilic surface: 145.935
 
 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


MMs03336538
PUBCHEM-ZINC05650315