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IFLAB-ZINC04329737

 MMsINC code: MMs02042224
Type: Neutral
Formula: C21H24N6O2
SMILES:   O1CCN(CC1)c1nc(nc(n1)Nc1ccc(OC)cc1)Nc1ccc(cc1)C
InChI:   InChI=1/C21H24N6O2/c1-15-3-5-16(6-4-15)22-19-24-20(23-17-7-9-18(28-2)10-8-17)26-21(25-19)27-11-13-29-14-12-27/h3-10H,11-14H2,1-2H3,(H2,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5163 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: 0.0372895  Sterimol/B1: 2.31997  Sterimol/B2: 2.61088  Sterimol/B3: 3.61296
  Sterimol/B4: 11.5606  Sterimol/L: 16.9301 
 
 Surface and Volume Properties
  Accessible surface: 675.652  Positive charged surface: 498.561  Negative charged surface: 177.091  Volume: 376.625
  Hydrophobic surface: 564.946  Hydrophilic surface: 110.706
 
 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.