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ASINEX-ZINC02860663

 MMsINC code: MMs00279564
Type: Neutral
Formula: C17H22N4O4
SMILES:   o1nc(nc1CN1CCN(CC1)C(OCC)=O)-c1ccc(OC)cc1
InChI:   InChI=1/C17H22N4O4/c1-3-24-17(22)21-10-8-20(9-11-21)12-15-18-16(19-25-15)13-4-6-14(23-2)7-5-13/h4-7H,3,8-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.387 g/mol  logS: -3.72501  SlogP: 2.2857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385822  Sterimol/B1: 2.12052  Sterimol/B2: 3.14516  Sterimol/B3: 3.63934
  Sterimol/B4: 9.33118  Sterimol/L: 17.6481 
 
 Surface and Volume Properties
  Accessible surface: 630.218  Positive charged surface: 465.842  Negative charged surface: 164.376  Volume: 327.375
  Hydrophobic surface: 510.702  Hydrophilic surface: 119.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.