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IBS-ZINC05457010

 MMsINC code: MMs01950030
Type: Neutral
Formula: C25H23N5O
SMILES:   O(C)c1cc2c(n(Cc3ccccc3)c(C)c2\C=N\Nc2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C25H23N5O/c1-17-21(15-26-29-25-27-22-10-6-7-11-23(22)28-25)20-14-19(31-2)12-13-24(20)30(17)16-18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H2,27,28,29)/b26-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.493 g/mol  logS: -6.34393  SlogP: 5.59532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560538  Sterimol/B1: 2.06478  Sterimol/B2: 2.24966  Sterimol/B3: 5.99885
  Sterimol/B4: 10.0774  Sterimol/L: 19.2656 
 
 Surface and Volume Properties
  Accessible surface: 713.468  Positive charged surface: 444.621  Negative charged surface: 263.031  Volume: 405.75
  Hydrophobic surface: 589.358  Hydrophilic surface: 124.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.