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NCID-ZINC01562688

 MMsINC code: MMs02224606
Type: Tautomer
Formula: C26H32N6
SMILES:   n1c2c(ccc(N)c2)c(NCCCCCCNc2cc(nc3c2ccc(N)c3)C)cc1C
InChI:   InChI=1/C26H32N6/c1-17-13-23(21-9-7-19(27)15-25(21)31-17)29-11-5-3-4-6-12-30-24-14-18(2)32-26-16-20(28)8-10-22(24)26/h7-10,13-16H,3-6,11-12,27-28H2,1-2H3,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.584 g/mol  logS: -4.82484  SlogP: 5.64864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0045322  Sterimol/B1: 1.969  Sterimol/B2: 2.3772  Sterimol/B3: 2.51467
  Sterimol/B4: 9.80101  Sterimol/L: 25.0083 
 
 Surface and Volume Properties
  Accessible surface: 806.569  Positive charged surface: 560.893  Negative charged surface: 234.492  Volume: 440.625
  Hydrophobic surface: 627.56  Hydrophilic surface: 179.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02224605
NCID-ZINC01562688