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CHEMDIV-ZINC06823260

 MMsINC code: MMs01044599
Type: Neutral
Formula: C17H22N4O3
SMILES:   o1c(nnc1CN1CCN(CC1)C(OCC)=O)-c1ccccc1C
InChI:   InChI=1/C17H22N4O3/c1-3-23-17(22)21-10-8-20(9-11-21)12-15-18-19-16(24-15)14-7-5-4-6-13(14)2/h4-7H,3,8-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.388 g/mol  logS: -4.14855  SlogP: 2.58552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607866  Sterimol/B1: 2.0642  Sterimol/B2: 3.45027  Sterimol/B3: 4.33672
  Sterimol/B4: 7.5803  Sterimol/L: 18.65 
 
 Surface and Volume Properties
  Accessible surface: 610.754  Positive charged surface: 436.611  Negative charged surface: 174.143  Volume: 318.875
  Hydrophobic surface: 496.627  Hydrophilic surface: 114.127
 
 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.