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PUBCHEM-ZINC05034555

 MMsINC code: MMs03191256
Type: Neutral
Formula: C23H22N6O
SMILES:   O=C(N\N=C\c1c(n(nc1C)-c1ccccc1)C)c1[nH]nc(c1)-c1ccc(cc1)C
InChI:   InChI=1/C23H22N6O/c1-15-9-11-18(12-10-15)21-13-22(26-25-21)23(30)27-24-14-20-16(2)28-29(17(20)3)19-7-5-4-6-8-19/h4-14H,1-3H3,(H,25,26)(H,27,30)/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.47 g/mol  logS: -5.7769  SlogP: 3.95156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00630874  Sterimol/B1: 2.80246  Sterimol/B2: 2.81393  Sterimol/B3: 4.15495
  Sterimol/B4: 4.72482  Sterimol/L: 24.8079 
 
 Surface and Volume Properties
  Accessible surface: 721.561  Positive charged surface: 410.778  Negative charged surface: 310.783  Volume: 389.5
  Hydrophobic surface: 568.564  Hydrophilic surface: 152.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.