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PEAKDALE-ZINC01498349

MMsINC code: MMs02610753

Type: Neutral
Formula: C21H21N5O2
SMILES:   O1CCOC12CCN(CC2)c1nc(nc(c1)-c1ccncc1)-c1cccnc1
InChI:   InChI=1/C21H21N5O2/c1-2-17(15-23-7-1)20-24-18(16-3-8-22-9-4-16)14-19(25-20)26-10-5-21(6-11-26)27-12-13-28-21/h1-4,7-9,14-15H,5-6,10-13H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.2277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.432 g/mol  logS: -4.13343  SlogP: 2.9439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378587  Sterimol/B1: 3.38267  Sterimol/B2: 3.50818  Sterimol/B3: 3.98369
  Sterimol/B4: 11.2146  Sterimol/L: 16.7969 
 
 Surface and Volume Properties
  Accessible surface: 630.579  Positive charged surface: 474.755  Negative charged surface: 144.753  Volume: 354.5
  Hydrophobic surface: 547.604  Hydrophilic surface: 82.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.