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ASINEX-ZINC04860880

 MMsINC code: MMs00387579
Type: Tautomer
Formula: C23H28N8
SMILES:   n1c2c(cc(C#N)c1N1CCN(CC1)Cc1nnnn1C1CCCCC1)cc(cc2)C
InChI:   InChI=1/C23H28N8/c1-17-7-8-21-18(13-17)14-19(15-24)23(25-21)30-11-9-29(10-12-30)16-22-26-27-28-31(22)20-5-3-2-4-6-20/h7-8,13-14,20H,2-6,9-12,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.533 g/mol  logS: -3.99912  SlogP: 3.5907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580224  Sterimol/B1: 2.73791  Sterimol/B2: 4.10645  Sterimol/B3: 4.46819
  Sterimol/B4: 8.94095  Sterimol/L: 19.0176 
 
 Surface and Volume Properties
  Accessible surface: 716.688  Positive charged surface: 467.85  Negative charged surface: 209.006  Volume: 410.75
  Hydrophobic surface: 589.318  Hydrophilic surface: 127.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00387578
ASINEX-ZINC04860880