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NCID-ZINC01651348

MMsINC code: MMs02290791

Type: Neutral
Formula: C22H20N2O4
SMILES:   O(C(=O)Cc1c2c([nH]c1-c1[nH]c3c(cccc3)c1CC(OC)=O)cccc2)C
InChI:   InChI=1/C22H20N2O4/c1-27-19(25)11-15-13-7-3-5-9-17(13)23-21(15)22-16(12-20(26)28-2)14-8-4-6-10-18(14)24-22/h3-10,23-24H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.7157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.412 g/mol  logS: -5.21506  SlogP: 3.74714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.287032  Sterimol/B1: 1.98325  Sterimol/B2: 2.49242  Sterimol/B3: 7.68972
  Sterimol/B4: 10.6335  Sterimol/L: 15.5738 
 
 Surface and Volume Properties
  Accessible surface: 635.567  Positive charged surface: 424.857  Negative charged surface: 204.783  Volume: 358
  Hydrophobic surface: 553.032  Hydrophilic surface: 82.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.