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ASINEX-ZINC04966689

 MMsINC code: MMs00415478
Type: Tautomer
Formula: C23H25N7
SMILES:   n1c(nc2n(nnc2c1N1CCN(CC1)Cc1ccccc1)Cc1ccccc1)C
InChI:   InChI=1/C23H25N7/c1-18-24-22(29-14-12-28(13-15-29)16-19-8-4-2-5-9-19)21-23(25-18)30(27-26-21)17-20-10-6-3-7-11-20/h2-11H,12-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.502 g/mol  logS: -4.53152  SlogP: 3.43302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924139  Sterimol/B1: 2.4066  Sterimol/B2: 2.82562  Sterimol/B3: 5.73716
  Sterimol/B4: 9.6951  Sterimol/L: 16.6427 
 
 Surface and Volume Properties
  Accessible surface: 694.137  Positive charged surface: 462.301  Negative charged surface: 231.836  Volume: 394.375
  Hydrophobic surface: 602.964  Hydrophilic surface: 91.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00415477
ASINEX-ZINC04966689