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PUBCHEM-ZINC05679041

 MMsINC code: MMs03345176
Type: Neutral
Formula: C22H26N4O
SMILES:   O1CCN(CC1)CCc1nc(Nc2ccccc2CC)c2c(n1)cccc2
InChI:   InChI=1/C22H26N4O/c1-2-17-7-3-5-9-19(17)24-22-18-8-4-6-10-20(18)23-21(25-22)11-12-26-13-15-27-16-14-26/h3-10H,2,11-16H2,1H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -4.79791  SlogP: 3.81044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635273  Sterimol/B1: 3.36722  Sterimol/B2: 3.75207  Sterimol/B3: 5.35792
  Sterimol/B4: 8.81242  Sterimol/L: 16.6254 
 
 Surface and Volume Properties
  Accessible surface: 655.43  Positive charged surface: 455.732  Negative charged surface: 194.519  Volume: 370.25
  Hydrophobic surface: 588.483  Hydrophilic surface: 66.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03345177
PUBCHEM-ZINC05679041