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PUBCHEM-ZINC06778475

 MMsINC code: MMs03858641
Type: Neutral
Formula: C21H26N4O4
SMILES:   o1cc(nc1CCN)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCCCC)=O
InChI:   InChI=1/C21H26N4O4/c1-2-3-10-28-21(27)17(11-14-12-23-16-7-5-4-6-15(14)16)25-20(26)18-13-29-19(24-18)8-9-22/h4-7,12-13,17,23H,2-3,8-11,22H2,1H3,(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -3.62831  SlogP: 2.34144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058747  Sterimol/B1: 2.93712  Sterimol/B2: 4.75128  Sterimol/B3: 5.13713
  Sterimol/B4: 6.97726  Sterimol/L: 19.7978 
 
 Surface and Volume Properties
  Accessible surface: 697.482  Positive charged surface: 470.159  Negative charged surface: 224.32  Volume: 386.75
  Hydrophobic surface: 478.822  Hydrophilic surface: 218.66
 
 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


MMs03858642
PUBCHEM-ZINC06778475