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ASINEX-ZINC04847937

 MMsINC code: MMs00378289
Type: Tautomer
Formula: C18H28N6
SMILES:   n1nnn(C(C)(C)C)c1C(N1CCN(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C18H28N6/c1-14-6-8-15(9-7-14)16(23-12-10-22(5)11-13-23)17-19-20-21-24(17)18(2,3)4/h6-9,16H,10-13H2,1-5H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.464 g/mol  logS: -2.20292  SlogP: 2.48032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179159  Sterimol/B1: 2.42134  Sterimol/B2: 3.37336  Sterimol/B3: 4.90079
  Sterimol/B4: 10.4508  Sterimol/L: 14.0913 
 
 Surface and Volume Properties
  Accessible surface: 575.717  Positive charged surface: 400.721  Negative charged surface: 142.25  Volume: 338.375
  Hydrophobic surface: 505.166  Hydrophilic surface: 70.551
 
 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:


MMs00378288
ASINEX-ZINC04847937