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ASINEX-ZINC04850362

 MMsINC code: MMs00381696
Type: Tautomer
Formula: C19H30N6
SMILES:   n1nnn(C(CC)(C)C)c1C(N1CCN(CC1)CC)c1ccccc1
InChI:   InChI=1/C19H30N6/c1-5-19(3,4)25-18(20-21-22-25)17(16-10-8-7-9-11-16)24-14-12-23(6-2)13-15-24/h7-11,17H,5-6,12-15H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.491 g/mol  logS: -2.25798  SlogP: 2.9521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141211  Sterimol/B1: 2.13568  Sterimol/B2: 2.60473  Sterimol/B3: 5.7981
  Sterimol/B4: 10.2428  Sterimol/L: 14.7773 
 
 Surface and Volume Properties
  Accessible surface: 591.118  Positive charged surface: 395.534  Negative charged surface: 162.308  Volume: 352.75
  Hydrophobic surface: 498.883  Hydrophilic surface: 92.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00381695
ASINEX-ZINC04850362