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IFLAB-ZINC04329742

 MMsINC code: MMs02042225
Type: Neutral
Formula: C21H24N6O2
SMILES:   O1CCN(CC1)c1nc(nc(n1)Nc1ccc(OC)cc1)Nc1cc(ccc1)C
InChI:   InChI=1/C21H24N6O2/c1-15-4-3-5-17(14-15)23-20-24-19(22-16-6-8-18(28-2)9-7-16)25-21(26-20)27-10-12-29-13-11-27/h3-9,14H,10-13H2,1-2H3,(H2,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.463 g/mol  logS: -6.23925  SlogP: 3.51242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510745  Sterimol/B1: 2.11754  Sterimol/B2: 2.5536  Sterimol/B3: 4.31198
  Sterimol/B4: 12.7278  Sterimol/L: 16.5451 
 
 Surface and Volume Properties
  Accessible surface: 687.238  Positive charged surface: 507.486  Negative charged surface: 179.751  Volume: 378
  Hydrophobic surface: 573.5  Hydrophilic surface: 113.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.