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ENAMINE-ZINC04890175

 MMsINC code: MMs01561970
Type: Neutral
Formula: C21H21N3O5
SMILES:   o1cccc1CNC(=O)NC(=O)COC(=O)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C21H21N3O5/c25-19(24-21(27)22-11-14-4-3-9-28-14)12-29-20(26)13-7-8-18-16(10-13)15-5-1-2-6-17(15)23-18/h3-4,7-10,23H,1-2,5-6,11-12H2,(H2,22,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -5.06589  SlogP: 3.08884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100904  Sterimol/B1: 2.96546  Sterimol/B2: 3.19895  Sterimol/B3: 3.48872
  Sterimol/B4: 5.66301  Sterimol/L: 23.9994 
 
 Surface and Volume Properties
  Accessible surface: 694.85  Positive charged surface: 442.919  Negative charged surface: 246.563  Volume: 362
  Hydrophobic surface: 502.963  Hydrophilic surface: 191.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.