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PUBCHEM-ZINC02046929

 MMsINC code: MMs02865191
Type: Neutral
Formula: C22H20N4O4
SMILES:   Oc1c2[nH]c(cc2c2c(N(CC2CN)C(=O)c2[nH]c3c(c2)cccc3)c1)C(OC)=O
InChI:   InChI=1/C22H20N4O4/c1-30-22(29)16-7-13-19-12(9-23)10-26(17(19)8-18(27)20(13)25-16)21(28)15-6-11-4-2-3-5-14(11)24-15/h2-8,12,24-25,27H,9-10,23H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -3.90409  SlogP: 2.8441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116049  Sterimol/B1: 2.78304  Sterimol/B2: 3.22704  Sterimol/B3: 5.09727
  Sterimol/B4: 5.96147  Sterimol/L: 21.2281 
 
 Surface and Volume Properties
  Accessible surface: 663.699  Positive charged surface: 420.221  Negative charged surface: 233.503  Volume: 367.5
  Hydrophobic surface: 441.315  Hydrophilic surface: 222.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.