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PUBCHEM-ZINC05518331

 MMsINC code: MMs03295470
Type: Neutral
Formula: C21H23N7O2
SMILES:   O1CCN(CC1)c1nc(nc(n1)N\N=C\c1ccccc1O)NCc1ccccc1
InChI:   InChI=1/C21H23N7O2/c29-18-9-5-4-8-17(18)15-23-27-20-24-19(22-14-16-6-2-1-3-7-16)25-21(26-20)28-10-12-30-13-11-28/h1-9,15,29H,10-14H2,(H2,22,24,25,26,27)/b23-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.462 g/mol  logS: -5.29875  SlogP: 2.7383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455  Sterimol/B1: 2.5435  Sterimol/B2: 3.6125  Sterimol/B3: 3.64166
  Sterimol/B4: 13.2495  Sterimol/L: 17.5598 
 
 Surface and Volume Properties
  Accessible surface: 711.808  Positive charged surface: 508.655  Negative charged surface: 203.153  Volume: 384.75
  Hydrophobic surface: 553.946  Hydrophilic surface: 157.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.