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PUBCHEM-ZINC01316909

 MMsINC code: MMs02796327
Type: Neutral
Formula: C22H26N4O
SMILES:   O1CCN(CC1)CCc1nc(N(Cc2ccccc2)C)c2c(n1)cccc2
InChI:   InChI=1/C22H26N4O/c1-25(17-18-7-3-2-4-8-18)22-19-9-5-6-10-20(19)23-21(24-22)11-12-26-13-15-27-16-14-26/h2-10H,11-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -4.19721  SlogP: 3.40727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05808  Sterimol/B1: 2.31504  Sterimol/B2: 4.8335  Sterimol/B3: 4.86459
  Sterimol/B4: 8.35413  Sterimol/L: 17.8749 
 
 Surface and Volume Properties
  Accessible surface: 665.37  Positive charged surface: 485.769  Negative charged surface: 175.621  Volume: 370.25
  Hydrophobic surface: 621.763  Hydrophilic surface: 43.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02796328
PUBCHEM-ZINC01316909