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IBS-ZINC04814850

 MMsINC code: MMs01897802
Type: Neutral
Formula: C17H20N2O2
SMILES:   O1C(=NC(\C=N\C2CCCCCC2)C1=O)c1ccccc1
InChI:   InChI=1/C17H20N2O2/c20-17-15(12-18-14-10-6-1-2-7-11-14)19-16(21-17)13-8-4-3-5-9-13/h3-5,8-9,12,14-15H,1-2,6-7,10-11H2/b18-12+/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.359 g/mol  logS: -4.83142  SlogP: 3.1522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109291  Sterimol/B1: 2.51317  Sterimol/B2: 3.86845  Sterimol/B3: 4.04026
  Sterimol/B4: 7.63947  Sterimol/L: 15.266 
 
 Surface and Volume Properties
  Accessible surface: 552.532  Positive charged surface: 362.011  Negative charged surface: 190.521  Volume: 285.25
  Hydrophobic surface: 464.413  Hydrophilic surface: 88.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.