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ASINEX-ZINC04850012

 MMsINC code: MMs00380911
Type: Tautomer
Formula: C19H30N6
SMILES:   n1nnn(C(C)(C)C)c1C(N1CCN(CC1)Cc1ccccc1)CC
InChI:   InChI=1/C19H30N6/c1-5-17(18-20-21-22-25(18)19(2,3)4)24-13-11-23(12-14-24)15-16-9-7-6-8-10-16/h6-10,17H,5,11-15H2,1-4H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.491 g/mol  logS: -2.25798  SlogP: 3.3704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128306  Sterimol/B1: 2.44092  Sterimol/B2: 2.70266  Sterimol/B3: 5.91031
  Sterimol/B4: 8.36186  Sterimol/L: 14.7207 
 
 Surface and Volume Properties
  Accessible surface: 603.802  Positive charged surface: 389.802  Negative charged surface: 180.475  Volume: 354.5
  Hydrophobic surface: 505.514  Hydrophilic surface: 98.288
 
 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:


MMs00380910
ASINEX-ZINC04850012