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CHEMBRIDGE-ZINC02862392

 MMsINC code: MMs00728698
Type: Tautomer
Formula: C20H26N4
SMILES:   n1c2c(n(CCCC)c1NCc1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C20H26N4/c1-4-5-14-24-19-9-7-6-8-18(19)22-20(24)21-15-16-10-12-17(13-11-16)23(2)3/h6-13H,4-5,14-15H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.456 g/mol  logS: -4.8363  SlogP: 5.0473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617489  Sterimol/B1: 2.46829  Sterimol/B2: 3.19599  Sterimol/B3: 4.06253
  Sterimol/B4: 9.97883  Sterimol/L: 17.9792 
 
 Surface and Volume Properties
  Accessible surface: 646.766  Positive charged surface: 470.575  Negative charged surface: 176.191  Volume: 346.375
  Hydrophobic surface: 585.293  Hydrophilic surface: 61.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00728697
CHEMBRIDGE-ZINC02862392