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ENAMINE-ZINC03414188

 MMsINC code: MMs01427898
Type: Neutral
Formula: C21H23N3O5
SMILES:   O(C)c1cc(NC(=O)CO\N=C\2/c3c(N(CCC)C/2=O)cccc3)cc(OC)c1
InChI:   InChI=1/C21H23N3O5/c1-4-9-24-18-8-6-5-7-17(18)20(21(24)26)23-29-13-19(25)22-14-10-15(27-2)12-16(11-14)28-3/h5-8,10-12H,4,9,13H2,1-3H3,(H,22,25)/b23-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.431 g/mol  logS: -4.78845  SlogP: 2.8198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015668  Sterimol/B1: 2.04668  Sterimol/B2: 2.87972  Sterimol/B3: 3.18947
  Sterimol/B4: 9.59279  Sterimol/L: 20.6643 
 
 Surface and Volume Properties
  Accessible surface: 713.741  Positive charged surface: 509.761  Negative charged surface: 203.979  Volume: 378.375
  Hydrophobic surface: 570.252  Hydrophilic surface: 143.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.