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CHEMBRIDGE-ZINC04755608

 MMsINC code: MMs00785097
Type: Tautomer
Formula: C20H25N5
SMILES:   n1ccccc1CNc1nc2c(n1CCN1CCCCC1)cccc2
InChI:   InChI=1/C20H25N5/c1-6-12-24(13-7-1)14-15-25-19-10-3-2-9-18(19)23-20(25)22-16-17-8-4-5-11-21-17/h2-5,8-11H,1,6-7,12-16H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.455 g/mol  logS: -3.41151  SlogP: 4.0621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931139  Sterimol/B1: 2.5374  Sterimol/B2: 3.15959  Sterimol/B3: 4.26332
  Sterimol/B4: 11.2441  Sterimol/L: 14.2216 
 
 Surface and Volume Properties
  Accessible surface: 637.151  Positive charged surface: 457.295  Negative charged surface: 179.856  Volume: 345.375
  Hydrophobic surface: 583.022  Hydrophilic surface: 54.129
 
 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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Parent related molecule:


MMs00785096
CHEMBRIDGE-ZINC04755608