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PUBCHEM-ZINC05739940

 MMsINC code: MMs03367858
Type: Neutral
Formula: C22H26N4O
SMILES:   O1CCN(CC1)CCc1nc(Nc2cc(C)c(cc2)C)c2c(n1)cccc2
InChI:   InChI=1/C22H26N4O/c1-16-7-8-18(15-17(16)2)23-22-19-5-3-4-6-20(19)24-21(25-22)9-10-26-11-13-27-14-12-26/h3-8,15H,9-14H2,1-2H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -5.07006  SlogP: 3.86491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082943  Sterimol/B1: 2.11291  Sterimol/B2: 2.79257  Sterimol/B3: 4.47813
  Sterimol/B4: 12.4749  Sterimol/L: 15.6432 
 
 Surface and Volume Properties
  Accessible surface: 665.053  Positive charged surface: 465.591  Negative charged surface: 194.625  Volume: 367.875
  Hydrophobic surface: 610.862  Hydrophilic surface: 54.191
 
 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


MMs03367859
PUBCHEM-ZINC05739940