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PUBCHEM-ZINC05311724

 MMsINC code: MMs03237374
Type: Neutral
Formula: C16H23N5O
SMILES:   O(C(C)C)c1cc(N(CC)CC)ccc1\C=N\n1cnnc1
InChI:   InChI=1/C16H23N5O/c1-5-20(6-2)15-8-7-14(16(9-15)22-13(3)4)10-19-21-11-17-18-12-21/h7-13H,5-6H2,1-4H3/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.394 g/mol  logS: -3.17116  SlogP: 2.7937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805362  Sterimol/B1: 2.27011  Sterimol/B2: 2.90805  Sterimol/B3: 4.54711
  Sterimol/B4: 7.53694  Sterimol/L: 15.2456 
 
 Surface and Volume Properties
  Accessible surface: 565.143  Positive charged surface: 400.655  Negative charged surface: 164.488  Volume: 311.25
  Hydrophobic surface: 401.633  Hydrophilic surface: 163.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.