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ENAMINE-ZINC06605939

 MMsINC code: MMs01684888
Type: Neutral
Formula: C24H22N2O4
SMILES:   O=C1N2CCCc3cc(cc(C1)c23)C(=O)COC(=O)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H22N2O4/c27-21(17-10-15-4-3-9-26-22(28)12-18(11-17)24(15)26)14-30-23(29)8-7-16-13-25-20-6-2-1-5-19(16)20/h1-2,5-6,10-11,13,25H,3-4,7-9,12,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -4.76476  SlogP: 3.36181  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0388528  Sterimol/B1: 2.52648  Sterimol/B2: 3.4832  Sterimol/B3: 5.54831
  Sterimol/B4: 6.50758  Sterimol/L: 21.561 
 
 Surface and Volume Properties
  Accessible surface: 693.499  Positive charged surface: 441.286  Negative charged surface: 247.494  Volume: 380
  Hydrophobic surface: 521.981  Hydrophilic surface: 171.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.