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PUBCHEM-ZINC05940890

 MMsINC code: MMs03454127
Type: Neutral
Formula: C23H21N7O
SMILES:   O=C(Nc1ccc(cc1)CN)c1cc(Nc2ncccn2)c2cc(ccc2c1)C(N)=N
InChI:   InChI=1/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.469 g/mol  logS: -6.47547  SlogP: 3.63487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192713  Sterimol/B1: 2.36598  Sterimol/B2: 2.69357  Sterimol/B3: 3.86784
  Sterimol/B4: 10.3941  Sterimol/L: 20.4795 
 
 Surface and Volume Properties
  Accessible surface: 680.973  Positive charged surface: 439.335  Negative charged surface: 233.275  Volume: 388.375
  Hydrophobic surface: 422.796  Hydrophilic surface: 258.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03454128
PUBCHEM-ZINC05940890