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IBS-ZINC02291752

 MMsINC code: MMs01825213
Type: Neutral
Formula: C26H27N5O
SMILES:   O=C(NCc1ccccc1)c1c2nc3c(nc2n(CCC=2CCCCC=2)c1N)cccc3
InChI:   InChI=1/C26H27N5O/c27-24-22(26(32)28-17-19-11-5-2-6-12-19)23-25(30-21-14-8-7-13-20(21)29-23)31(24)16-15-18-9-3-1-4-10-18/h2,5-9,11-14H,1,3-4,10,15-17,27H2,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.536 g/mol  logS: -6.45993  SlogP: 5.52  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884923  Sterimol/B1: 2.34784  Sterimol/B2: 3.34459  Sterimol/B3: 6.83622
  Sterimol/B4: 11.3351  Sterimol/L: 18.024 
 
 Surface and Volume Properties
  Accessible surface: 757.066  Positive charged surface: 481.009  Negative charged surface: 276.057  Volume: 424.375
  Hydrophobic surface: 621.156  Hydrophilic surface: 135.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.