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CHEMBRIDGE-ZINC04829131

 MMsINC code: MMs00794678
Type: Tautomer
Formula: C21H25N5
SMILES:   n1c(NCc2ccccc2)c2c(nc1N1CCN(CC1)CC)cccc2
InChI:   InChI=1/C21H25N5/c1-2-25-12-14-26(15-13-25)21-23-19-11-7-6-10-18(19)20(24-21)22-16-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.466 g/mol  logS: -4.91313  SlogP: 3.6502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536023  Sterimol/B1: 2.43091  Sterimol/B2: 2.62053  Sterimol/B3: 4.70158
  Sterimol/B4: 10.0094  Sterimol/L: 17.6605 
 
 Surface and Volume Properties
  Accessible surface: 645.976  Positive charged surface: 451.867  Negative charged surface: 189.255  Volume: 354.875
  Hydrophobic surface: 570.001  Hydrophilic surface: 75.975
 
 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:


MMs00794677
CHEMBRIDGE-ZINC04829131