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ENAMINE-ZINC04890166

 MMsINC code: MMs01561968
Type: Neutral
Formula: C24H26N2O4
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(OC(=O)c1cc2c3CCCCc3[nH]c2cc1)C
InChI:   InChI=1/C24H26N2O4/c1-15(23(27)25-14-16-7-10-18(29-2)11-8-16)30-24(28)17-9-12-22-20(13-17)19-5-3-4-6-21(19)26-22/h7-13,15,26H,3-6,14H2,1-2H3,(H,25,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -5.46338  SlogP: 4.18334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281008  Sterimol/B1: 2.08693  Sterimol/B2: 4.08004  Sterimol/B3: 5.29471
  Sterimol/B4: 5.73655  Sterimol/L: 23.8724 
 
 Surface and Volume Properties
  Accessible surface: 734.509  Positive charged surface: 503.497  Negative charged surface: 225.087  Volume: 396.5
  Hydrophobic surface: 596.859  Hydrophilic surface: 137.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.