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PUBCHEM-ZINC03814971

 MMsINC code: MMs03077131
Type: Neutral
Formula: C23H27N7
SMILES:   n1c(N)c2c(nc1N)ncc(CNc1c(C)c(C)c(-n3cccc3)c(C)c1C)c2C
InChI:   InChI=1/C23H27N7/c1-12-14(3)20(30-8-6-7-9-30)15(4)13(2)19(12)26-10-17-11-27-22-18(16(17)5)21(24)28-23(25)29-22/h6-9,11,26H,10H2,1-5H3,(H4,24,25,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.518 g/mol  logS: -5.30935  SlogP: 4.4005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276849  Sterimol/B1: 2.18288  Sterimol/B2: 2.93591  Sterimol/B3: 3.91316
  Sterimol/B4: 7.44533  Sterimol/L: 20.3153 
 
 Surface and Volume Properties
  Accessible surface: 655.136  Positive charged surface: 427.453  Negative charged surface: 222.299  Volume: 395.375
  Hydrophobic surface: 423.481  Hydrophilic surface: 231.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.