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ASINEX-ZINC04940491

 MMsINC code: MMs00406614
Type: Neutral
Formula: C19H28N6O2
SMILES:   O=C1N(CCN2CCCCC2)C(=O)N(c2nc3n(c12)C=C(N3C(C)C)C)C
InChI:   InChI=1/C19H28N6O2/c1-13(2)25-14(3)12-24-15-16(20-18(24)25)21(4)19(27)23(17(15)26)11-10-22-8-6-5-7-9-22/h12-13H,5-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.473 g/mol  logS: -3.01826  SlogP: 2.4277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039886  Sterimol/B1: 2.42986  Sterimol/B2: 2.79858  Sterimol/B3: 4.32857
  Sterimol/B4: 8.4731  Sterimol/L: 19.1229 
 
 Surface and Volume Properties
  Accessible surface: 642.62  Positive charged surface: 480.834  Negative charged surface: 161.786  Volume: 365.625
  Hydrophobic surface: 511.552  Hydrophilic surface: 131.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00406615
ASINEX-ZINC04940491