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PUBCHEM-ZINC06656434

 MMsINC code: MMs03836165
Type: Neutral
Formula: C21H26N4O4
SMILES:   o1cc(nc1CNC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCCCC)=O
InChI:   InChI=1/C21H26N4O4/c1-3-4-9-28-21(27)17(10-14-11-23-16-8-6-5-7-15(14)16)25-20(26)18-13-29-19(24-18)12-22-2/h5-8,11,13,17,22-23H,3-4,9-10,12H2,1-2H3,(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -3.64242  SlogP: 2.82607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452461  Sterimol/B1: 3.03785  Sterimol/B2: 3.21496  Sterimol/B3: 3.83055
  Sterimol/B4: 11.4257  Sterimol/L: 18.8776 
 
 Surface and Volume Properties
  Accessible surface: 724.545  Positive charged surface: 507.953  Negative charged surface: 213.356  Volume: 389.25
  Hydrophobic surface: 545.068  Hydrophilic surface: 179.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.