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PUBCHEM-ZINC05891461

 MMsINC code: MMs03431874
Type: Neutral
Formula: C21H23N7O2
SMILES:   O(C)c1cc(NCc2cnc3nc(nc(N)c3c2C)N)c(-n2cccc2)cc1OC
InChI:   InChI=1/C21H23N7O2/c1-12-13(11-25-20-18(12)19(22)26-21(23)27-20)10-24-14-8-16(29-2)17(30-3)9-15(14)28-6-4-5-7-28/h4-9,11,24H,10H2,1-3H3,(H4,22,23,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.462 g/mol  logS: -4.76823  SlogP: 3.18402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921013  Sterimol/B1: 2.6669  Sterimol/B2: 5.54212  Sterimol/B3: 6.0713
  Sterimol/B4: 7.4442  Sterimol/L: 18.9101 
 
 Surface and Volume Properties
  Accessible surface: 669.784  Positive charged surface: 481.916  Negative charged surface: 181.616  Volume: 380.25
  Hydrophobic surface: 423.981  Hydrophilic surface: 245.803
 
 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.