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NCID-ZINC05963837

 MMsINC code: MMs02513990
Type: Neutral
Formula: C20H24N2O4
SMILES:   O1C2C3NCC(CC3(C(OC)=O)c3[nH]c4c(c3)cccc4)C2OC1(C)C
InChI:   InChI=1/C20H24N2O4/c1-19(2)25-15-12-9-20(18(23)24-3,17(21-10-12)16(15)26-19)14-8-11-6-4-5-7-13(11)22-14/h4-8,12,15-17,21-22H,9-10H2,1-3H3/t12-,15-,16+,17+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -3.50724  SlogP: 2.0905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117904  Sterimol/B1: 2.46816  Sterimol/B2: 3.48112  Sterimol/B3: 4.43408
  Sterimol/B4: 8.45794  Sterimol/L: 15.7134 
 
 Surface and Volume Properties
  Accessible surface: 587.658  Positive charged surface: 398.579  Negative charged surface: 184.569  Volume: 333.625
  Hydrophobic surface: 470.963  Hydrophilic surface: 116.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.