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ASINEX-ZINC00537405

MMsINC code: MMs00138549

Type: Neutral
Formula: C16H17N5
SMILES:   n1c(c2cc(ccc2nc1Nc1nc(ccn1)C)CC)C
InChI:   InChI=1/C16H17N5/c1-4-12-5-6-14-13(9-12)11(3)19-16(20-14)21-15-17-8-7-10(2)18-15/h5-9H,4H2,1-3H3,(H,17,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.347 g/mol  logS: -5.477  SlogP: 3.34261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019336  Sterimol/B1: 2.06294  Sterimol/B2: 3.07384  Sterimol/B3: 3.47133
  Sterimol/B4: 6.88499  Sterimol/L: 16.9544 
 
 Surface and Volume Properties
  Accessible surface: 541.627  Positive charged surface: 365.445  Negative charged surface: 169.695  Volume: 277.625
  Hydrophobic surface: 433.915  Hydrophilic surface: 107.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.