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PUBCHEM-ZINC03814955

 MMsINC code: MMs03077117
Type: Neutral
Formula: C21H24N6O3
SMILES:   O(C)c1c(OC)cc(N(Cc2cnc3nc(nc(N)c3c2C)N)CC#C)cc1OC
InChI:   InChI=1/C21H24N6O3/c1-6-7-27(14-8-15(28-3)18(30-5)16(9-14)29-4)11-13-10-24-20-17(12(13)2)19(22)25-21(23)26-20/h1,8-10H,7,11H2,2-5H3,(H4,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.462 g/mol  logS: -5.70712  SlogP: 2.42963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213681  Sterimol/B1: 3.0932  Sterimol/B2: 3.25382  Sterimol/B3: 5.64884
  Sterimol/B4: 7.41925  Sterimol/L: 15.3134 
 
 Surface and Volume Properties
  Accessible surface: 643.916  Positive charged surface: 501.187  Negative charged surface: 139.82  Volume: 382.125
  Hydrophobic surface: 408.152  Hydrophilic surface: 235.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.