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ENAMINE-ZINC03614282

 MMsINC code: MMs01524857
Type: Neutral
Formula: C20H26N2O4
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C(/C(=O)NC1CCCCC1C)\C#N
InChI:   InChI=1/C20H26N2O4/c1-13-7-5-6-8-16(13)22-20(23)15(12-21)9-14-10-17(24-2)19(26-4)18(11-14)25-3/h9-11,13,16H,5-8H2,1-4H3,(H,22,23)/b15-9+/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -4.24784  SlogP: 3.31428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615705  Sterimol/B1: 2.29566  Sterimol/B2: 4.60977  Sterimol/B3: 6.40158
  Sterimol/B4: 6.80877  Sterimol/L: 18.6512 
 
 Surface and Volume Properties
  Accessible surface: 647.031  Positive charged surface: 497.26  Negative charged surface: 149.771  Volume: 355.375
  Hydrophobic surface: 532.626  Hydrophilic surface: 114.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.