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ASINEX-ZINC04964329

 MMsINC code: MMs00413826
Type: Neutral
Formula: C20H28N6OS
SMILES:   S=C(NCCCN(C)C)NCCNc1nc2c(cc1C#N)cc(OCC)cc2
InChI:   InChI=1/C20H28N6OS/c1-4-27-17-6-7-18-15(13-17)12-16(14-21)19(25-18)22-9-10-24-20(28)23-8-5-11-26(2)3/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,22,25)(H2,23,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.551 g/mol  logS: -4.13975  SlogP: 2.33288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00838349  Sterimol/B1: 2.56004  Sterimol/B2: 2.89964  Sterimol/B3: 3.33021
  Sterimol/B4: 10.0162  Sterimol/L: 24.3739 
 
 Surface and Volume Properties
  Accessible surface: 764.24  Positive charged surface: 551.446  Negative charged surface: 207.258  Volume: 399.25
  Hydrophobic surface: 529.486  Hydrophilic surface: 234.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00413827
ASINEX-ZINC04964329