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ASINEX-ZINC00721727

 MMsINC code: MMs00153405
Type: Neutral
Formula: C18H25N7O
SMILES:   O(CCN(C#N)c1nc(nc(n1)NC(C)C)NC(C)C)c1ccccc1
InChI:   InChI=1/C18H25N7O/c1-13(2)20-16-22-17(21-14(3)4)24-18(23-16)25(12-19)10-11-26-15-8-6-5-7-9-15/h5-9,13-14H,10-11H2,1-4H3,(H2,20,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-41.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.446 g/mol  logS: -5.36264  SlogP: 2.87868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128921  Sterimol/B1: 2.64066  Sterimol/B2: 3.56834  Sterimol/B3: 6.39848
  Sterimol/B4: 8.16851  Sterimol/L: 16.4447 
 
 Surface and Volume Properties
  Accessible surface: 676.513  Positive charged surface: 455.146  Negative charged surface: 221.367  Volume: 359
  Hydrophobic surface: 460.398  Hydrophilic surface: 216.115
 
 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.