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PUBCHEM-ZINC04379674

 MMsINC code: MMs03117995
Type: Neutral
Formula: C19H24N4O5
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)NCC(OCC)=O)-c1cc(OC)ccc1
InChI:   InChI=1/C19H24N4O5/c1-3-27-16(24)12-20-19(25)23-10-5-4-9-15(23)18-21-17(22-28-18)13-7-6-8-14(11-13)26-2/h6-8,11,15H,3-5,9-10,12H2,1-2H3,(H,20,25)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.424 g/mol  logS: -4.605  SlogP: 2.6404  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.050191  Sterimol/B1: 1.969  Sterimol/B2: 3.27171  Sterimol/B3: 4.25506
  Sterimol/B4: 12.3326  Sterimol/L: 18.1679 
 
 Surface and Volume Properties
  Accessible surface: 687.407  Positive charged surface: 496.545  Negative charged surface: 190.862  Volume: 360.75
  Hydrophobic surface: 544.617  Hydrophilic surface: 142.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.