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ENAMINE-ZINC04500980

 MMsINC code: MMs01543447
Type: Neutral
Formula: C22H23N3O4
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C(OC(=O)c2[nH]c3c(c2)cccc3)C)cc1
InChI:   InChI=1/C22H23N3O4/c1-15(29-22(27)20-14-16-4-2-3-5-19(16)24-20)21(26)23-17-6-8-18(9-7-17)25-10-12-28-13-11-25/h2-9,14-15,24H,10-13H2,1H3,(H,23,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.75196  SlogP: 3.1885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245141  Sterimol/B1: 2.16396  Sterimol/B2: 2.48158  Sterimol/B3: 4.11156
  Sterimol/B4: 8.0857  Sterimol/L: 21.8354 
 
 Surface and Volume Properties
  Accessible surface: 695.623  Positive charged surface: 443.474  Negative charged surface: 246.173  Volume: 371.875
  Hydrophobic surface: 547.993  Hydrophilic surface: 147.63
 
 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.