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CHEMDIV-ZINC06727277

 MMsINC code: MMs01002457
Type: Neutral
Formula: C21H20N6O2
SMILES:   o1c2c(nc1-c1ccc(Nc3nc(nc(OC)n3)N3CCCC3)cc1)cccc2
InChI:   InChI=1/C21H20N6O2/c1-28-21-25-19(24-20(26-21)27-12-4-5-13-27)22-15-10-8-14(9-11-15)18-23-16-6-2-3-7-17(16)29-18/h2-3,6-11H,4-5,12-13H2,1H3,(H,22,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.431 g/mol  logS: -7.72158  SlogP: 4.0322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246179  Sterimol/B1: 2.28676  Sterimol/B2: 2.54808  Sterimol/B3: 4.60358
  Sterimol/B4: 7.68221  Sterimol/L: 21.2215 
 
 Surface and Volume Properties
  Accessible surface: 659.262  Positive charged surface: 463.87  Negative charged surface: 195.392  Volume: 363.25
  Hydrophobic surface: 523.859  Hydrophilic surface: 135.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.