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IBS-ZINC02250946

 MMsINC code: MMs01815347
Type: Neutral
Formula: C26H23N5O
SMILES:   O=C(NCc1ccc(cc1)C)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3
InChI:   InChI=1/C26H23N5O/c1-17-11-13-18(14-12-17)15-28-26(32)22-23-25(30-21-10-6-5-9-20(21)29-23)31(24(22)27)16-19-7-3-2-4-8-19/h2-14H,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)=112.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.504 g/mol  logS: -6.7344  SlogP: 4.98622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180135  Sterimol/B1: 2.41719  Sterimol/B2: 6.66043  Sterimol/B3: 7.34564
  Sterimol/B4: 7.54266  Sterimol/L: 16.689 
 
 Surface and Volume Properties
  Accessible surface: 743.353  Positive charged surface: 432.177  Negative charged surface: 311.176  Volume: 413.875
  Hydrophobic surface: 611.578  Hydrophilic surface: 131.775
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.