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ENAMINE-ZINC03258886

 MMsINC code: MMs01335430
Type: Neutral
Formula: C23H30N2O4
SMILES:   OC(=O)c1ccc(cc1)C=C(C(=O)NC1CCCCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H30N2O4/c26-21(24-18-7-3-1-4-8-18)20(22(27)25-19-9-5-2-6-10-19)15-16-11-13-17(14-12-16)23(28)29/h11-15,18-19H,1-10H2,(H,24,26)(H,25,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -5.13067  SlogP: 3.666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628709  Sterimol/B1: 2.75309  Sterimol/B2: 3.38198  Sterimol/B3: 4.37845
  Sterimol/B4: 8.70813  Sterimol/L: 18.4125 
 
 Surface and Volume Properties
  Accessible surface: 687.243  Positive charged surface: 473.971  Negative charged surface: 213.272  Volume: 392.5
  Hydrophobic surface: 531.659  Hydrophilic surface: 155.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01335431
ENAMINE-ZINC03258886