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PUBCHEM-ZINC04548686

 MMsINC code: MMs03132225
Type: Neutral
Formula: C21H22N4O3
SMILES:   O(CC)c1ccc2c(cccc2)c1C(c1c([nH]nc1O)C)c1c([nH]nc1O)C
InChI:   InChI=1/C21H22N4O3/c1-4-28-15-10-9-13-7-5-6-8-14(13)18(15)19(16-11(2)22-24-20(16)26)17-12(3)23-25-21(17)27/h5-10,19H,4H2,1-3H3,(H2,22,24,26)(H2,23,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -4.48322  SlogP: 3.89294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.423765  Sterimol/B1: 3.40436  Sterimol/B2: 4.10894  Sterimol/B3: 6.47028
  Sterimol/B4: 8.11599  Sterimol/L: 13.2525 
 
 Surface and Volume Properties
  Accessible surface: 562.83  Positive charged surface: 349.953  Negative charged surface: 206.653  Volume: 352.875
  Hydrophobic surface: 377.013  Hydrophilic surface: 185.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03132226
PUBCHEM-ZINC04548686


MMs03132227
PUBCHEM-ZINC04548686