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ASINEX-ZINC04940839

 MMsINC code: MMs00406640
Type: Neutral
Formula: C20H30N6O2
SMILES:   O=C1N(CCN2CCCCC2)C(=O)N(c2nc3n(c12)C(C)=C(N3C(C)C)C)C
InChI:   InChI=1/C20H30N6O2/c1-13(2)25-14(3)15(4)26-16-17(21-19(25)26)22(5)20(28)24(18(16)27)12-11-23-9-7-6-8-10-23/h13H,6-12H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.5 g/mol  logS: -3.32442  SlogP: 2.8178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453857  Sterimol/B1: 2.2962  Sterimol/B2: 2.53702  Sterimol/B3: 4.62411
  Sterimol/B4: 9.01373  Sterimol/L: 18.5616 
 
 Surface and Volume Properties
  Accessible surface: 664.332  Positive charged surface: 506.194  Negative charged surface: 158.138  Volume: 382.125
  Hydrophobic surface: 552.816  Hydrophilic surface: 111.516
 
 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


MMs00406641
ASINEX-ZINC04940839