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ENAMINE-ZINC04890986

 MMsINC code: MMs01562146
Type: Neutral
Formula: C23H26N2O4
SMILES:   O=C1N(CCC1)c1ccc(cc1)C(OCC(=O)NC(CCc1ccccc1)C)=O
InChI:   InChI=1/C23H26N2O4/c1-17(9-10-18-6-3-2-4-7-18)24-21(26)16-29-23(28)19-11-13-20(14-12-19)25-15-5-8-22(25)27/h2-4,6-7,11-14,17H,5,8-10,15-16H2,1H3,(H,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.62616  SlogP: 3.10767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377197  Sterimol/B1: 2.27608  Sterimol/B2: 2.44393  Sterimol/B3: 5.61877
  Sterimol/B4: 7.26544  Sterimol/L: 23.3931 
 
 Surface and Volume Properties
  Accessible surface: 723.202  Positive charged surface: 459.295  Negative charged surface: 263.907  Volume: 391.75
  Hydrophobic surface: 589.934  Hydrophilic surface: 133.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.