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ASINEX-ZINC00787125

 MMsINC code: MMs00164123
Type: Neutral
Formula: C23H20N4O
SMILES:   O=C(N)Cc1ccc(Nc2nnc(c3c2cccc3)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C23H20N4O/c1-15-6-10-17(11-7-15)22-19-4-2-3-5-20(19)23(27-26-22)25-18-12-8-16(9-13-18)14-21(24)28/h2-13H,14H2,1H3,(H2,24,28)(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.44 g/mol  logS: -7.11171  SlogP: 4.37659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245597  Sterimol/B1: 2.22744  Sterimol/B2: 2.96204  Sterimol/B3: 3.33758
  Sterimol/B4: 9.49006  Sterimol/L: 19.6108 
 
 Surface and Volume Properties
  Accessible surface: 650.211  Positive charged surface: 375.841  Negative charged surface: 260.877  Volume: 359
  Hydrophobic surface: 499.148  Hydrophilic surface: 151.063
 
 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.