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IBS-ZINC02295595

 MMsINC code: MMs01826211
Type: Neutral
Formula: C26H23N5O
SMILES:   O=C(NCCc1ccccc1)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C)cccc3
InChI:   InChI=1/C26H23N5O/c1-17-11-13-19(14-12-17)31-24(27)22(26(32)28-16-15-18-7-3-2-4-8-18)23-25(31)30-21-10-6-5-9-20(21)29-23/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)=146.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.504 g/mol  logS: -6.85183  SlogP: 4.43679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302624  Sterimol/B1: 2.43751  Sterimol/B2: 2.97265  Sterimol/B3: 4.39678
  Sterimol/B4: 11.952  Sterimol/L: 20.2269 
 
 Surface and Volume Properties
  Accessible surface: 748.39  Positive charged surface: 438.39  Negative charged surface: 310  Volume: 414.25
  Hydrophobic surface: 625.165  Hydrophilic surface: 123.225
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.