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IBS-ZINC02196555

 MMsINC code: MMs01799014
Type: Tautomer
Formula: C26H28N6
SMILES:   n12nc(C)c(c1N=C1C(CCCC1)=C2N1CCN(CC1)c1ncccc1)-c1ccccc1
InChI:   InChI=1/C26H28N6/c1-19-24(20-9-3-2-4-10-20)25-28-22-12-6-5-11-21(22)26(32(25)29-19)31-17-15-30(16-18-31)23-13-7-8-14-27-23/h2-4,7-10,13-14H,5-6,11-12,15-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.552 g/mol  logS: -5.45863  SlogP: 4.90442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802562  Sterimol/B1: 1.969  Sterimol/B2: 3.32119  Sterimol/B3: 4.43356
  Sterimol/B4: 10.8839  Sterimol/L: 18.5002 
 
 Surface and Volume Properties
  Accessible surface: 715.896  Positive charged surface: 515.311  Negative charged surface: 200.585  Volume: 425.375
  Hydrophobic surface: 670.877  Hydrophilic surface: 45.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs01799013
IBS-ZINC02196555