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PUBCHEM-ZINC04741797

 MMsINC code: MMs03164818
Type: Neutral
Formula: C23H19N7
SMILES:   n12c3c(nc1NC(=NC2c1nc2c(n1Cc1ccccc1)cccc2)N)cccc3
InChI:   InChI=1/C23H19N7/c24-22-27-21(30-19-13-7-5-11-17(19)26-23(30)28-22)20-25-16-10-4-6-12-18(16)29(20)14-15-8-2-1-3-9-15/h1-13,21H,14H2,(H3,24,26,27,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.454 g/mol  logS: -6.2553  SlogP: 4.0833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.371114  Sterimol/B1: 2.49563  Sterimol/B2: 2.95741  Sterimol/B3: 5.9288
  Sterimol/B4: 8.78259  Sterimol/L: 12.8604 
 
 Surface and Volume Properties
  Accessible surface: 605.179  Positive charged surface: 370.691  Negative charged surface: 234.488  Volume: 373.5
  Hydrophobic surface: 424.772  Hydrophilic surface: 180.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.