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ASINEX-ZINC04230593

 MMsINC code: MMs00319786
Type: Tautomer
Formula: C18H27N5
SMILES:   n1nnn(Cc2ccccc2)c1C(N1CCC(CC1)C)C(C)C
InChI:   InChI=1/C18H27N5/c1-14(2)17(22-11-9-15(3)10-12-22)18-19-20-21-23(18)13-16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.449 g/mol  logS: -2.70076  SlogP: 3.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139795  Sterimol/B1: 3.41225  Sterimol/B2: 3.45226  Sterimol/B3: 5.56767
  Sterimol/B4: 6.08438  Sterimol/L: 15.7138 
 
 Surface and Volume Properties
  Accessible surface: 547.222  Positive charged surface: 354.895  Negative charged surface: 160.019  Volume: 325.75
  Hydrophobic surface: 466.271  Hydrophilic surface: 80.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00319785
ASINEX-ZINC04230593