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CHEMBLOCK-ZINC01079324

 MMsINC code: MMs00514768
Type: Tautomer
Formula: C23H23N7
SMILES:   n1c(nc(nc1N(c1ccccc1)c1ccccc1)-n1ccnc1)N1CCCCC1
InChI:   InChI=1/C23H23N7/c1-4-10-19(11-5-1)30(20-12-6-2-7-13-20)23-26-21(28-15-8-3-9-16-28)25-22(27-23)29-17-14-24-18-29/h1-2,4-7,10-14,17-18H,3,8-9,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.486 g/mol  logS: -6.8342  SlogP: 4.5174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091462  Sterimol/B1: 3.27349  Sterimol/B2: 4.31921  Sterimol/B3: 7.07727
  Sterimol/B4: 8.20784  Sterimol/L: 16.122 
 
 Surface and Volume Properties
  Accessible surface: 667.746  Positive charged surface: 465.891  Negative charged surface: 201.854  Volume: 394
  Hydrophobic surface: 593.477  Hydrophilic surface: 74.269
 
 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: 0
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Parent related molecule:


MMs00514767
CHEMBLOCK-ZINC01079324