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IFLAB-ZINC03911687

MMsINC code: MMs02006743

Type: Neutral
Formula: C21H28N2O4
SMILES:   O(C)c1c2C=C(CCNC(=O)CCC3CCCC3)C(=O)Nc2c(OC)cc1
InChI:   InChI=1/C21H28N2O4/c1-26-17-8-9-18(27-2)20-16(17)13-15(21(25)23-20)11-12-22-19(24)10-7-14-5-3-4-6-14/h8-9,13-14H,3-7,10-12H2,1-2H3,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -5.06322  SlogP: 3.516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314595  Sterimol/B1: 2.42217  Sterimol/B2: 3.44728  Sterimol/B3: 4.05114
  Sterimol/B4: 8.75165  Sterimol/L: 21.1587 
 
 Surface and Volume Properties
  Accessible surface: 696.478  Positive charged surface: 547.717  Negative charged surface: 148.761  Volume: 366.875
  Hydrophobic surface: 577.388  Hydrophilic surface: 119.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.