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IBS-ZINC02374105

 MMsINC code: MMs01846662
Type: Neutral
Formula: C26H27N5O
SMILES:   O=C(Nc1ccc(cc1)C)c1c2nc3c(nc2n(CCC=2CCCCC=2)c1N)cccc3
InChI:   InChI=1/C26H27N5O/c1-17-11-13-19(14-12-17)28-26(32)22-23-25(30-21-10-6-5-9-20(21)29-23)31(24(22)27)16-15-18-7-3-2-4-8-18/h5-7,9-14H,2-4,8,15-16,27H2,1H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.536 g/mol  logS: -6.98981  SlogP: 5.88432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393446  Sterimol/B1: 3.48784  Sterimol/B2: 3.49741  Sterimol/B3: 3.77343
  Sterimol/B4: 11.0448  Sterimol/L: 19.9319 
 
 Surface and Volume Properties
  Accessible surface: 750.23  Positive charged surface: 480.924  Negative charged surface: 269.306  Volume: 421.75
  Hydrophobic surface: 624.298  Hydrophilic surface: 125.932
 
 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.