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IBS-ZINC02306727

 MMsINC code: MMs01828572
Type: Neutral
Formula: C26H25N5O
SMILES:   O=C1N(C=Nc2n(c3nc4c(nc3c12)cccc4)-c1cc(cc(c1)C)C)C1CCCCC1
InChI:   InChI=1/C26H25N5O/c1-16-12-17(2)14-19(13-16)31-24-22(23-25(31)29-21-11-7-6-10-20(21)28-23)26(32)30(15-27-24)18-8-4-3-5-9-18/h6-7,10-15,18H,3-5,8-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.52 g/mol  logS: -7.69737  SlogP: 5.63884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940886  Sterimol/B1: 2.23322  Sterimol/B2: 2.48696  Sterimol/B3: 6.68151
  Sterimol/B4: 12.5678  Sterimol/L: 16.649 
 
 Surface and Volume Properties
  Accessible surface: 724.14  Positive charged surface: 469.404  Negative charged surface: 254.735  Volume: 411.625
  Hydrophobic surface: 627.125  Hydrophilic surface: 97.015
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.