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ENAMINE-ZINC05131350

 MMsINC code: MMs01592562
Type: Neutral
Formula: C24H22N2O4
SMILES:   O1CCOc2c1cc(cc2)\C=C\1/c2nc3c(cccc3)c(c2CN(C/1)CC)C(O)=O
InChI:   InChI=1/C24H22N2O4/c1-2-26-13-16(11-15-7-8-20-21(12-15)30-10-9-29-20)23-18(14-26)22(24(27)28)17-5-3-4-6-19(17)25-23/h3-8,11-12H,2,9-10,13-14H2,1H3,(H,27,28)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -4.94971  SlogP: 4.3467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530239  Sterimol/B1: 2.4384  Sterimol/B2: 2.50928  Sterimol/B3: 4.96662
  Sterimol/B4: 8.68084  Sterimol/L: 18.2161 
 
 Surface and Volume Properties
  Accessible surface: 656.243  Positive charged surface: 418.995  Negative charged surface: 231.282  Volume: 376.375
  Hydrophobic surface: 506.965  Hydrophilic surface: 149.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.