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CHEMBRIDGE-ZINC04741735

 MMsINC code: MMs00782259
Type: Neutral
Formula: C22H28N4O
SMILES:   O(C)c1ccc(cc1)CNc1nc2c(n1CCN1CCCCC1)cccc2
InChI:   InChI=1/C22H28N4O/c1-27-19-11-9-18(10-12-19)17-23-22-24-20-7-3-4-8-21(20)26(22)16-15-25-13-5-2-6-14-25/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.493 g/mol  logS: -4.56711  SlogP: 4.6757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814052  Sterimol/B1: 2.82312  Sterimol/B2: 4.50769  Sterimol/B3: 6.98329
  Sterimol/B4: 7.37037  Sterimol/L: 17.5119 
 
 Surface and Volume Properties
  Accessible surface: 682.466  Positive charged surface: 499.722  Negative charged surface: 182.744  Volume: 376.125
  Hydrophobic surface: 635.275  Hydrophilic surface: 47.191
 
 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


MMs00782260
CHEMBRIDGE-ZINC04741735