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IBS-ZINC00537043

 MMsINC code: MMs01749839
Type: Neutral
Formula: C21H20N2O3
SMILES:   O=C1c2c(CCC13NN=C(C(OCC)=O)C3c1ccccc1)cccc2
InChI:   InChI=1/C21H20N2O3/c1-2-26-20(25)18-17(15-9-4-3-5-10-15)21(23-22-18)13-12-14-8-6-7-11-16(14)19(21)24/h3-11,17,23H,2,12-13H2,1H3/t17-,21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -4.78699  SlogP: 2.86037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133667  Sterimol/B1: 3.34719  Sterimol/B2: 3.92098  Sterimol/B3: 4.39845
  Sterimol/B4: 7.45755  Sterimol/L: 16.5042 
 
 Surface and Volume Properties
  Accessible surface: 577.868  Positive charged surface: 357.429  Negative charged surface: 220.439  Volume: 328
  Hydrophobic surface: 444.221  Hydrophilic surface: 133.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.