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ENAMINE-ZINC03358024

 MMsINC code: MMs01394084
Type: Neutral
Formula: C23H21N3O5
SMILES:   O(C)c1ccccc1C(=O)Nc1ccc(OCC(=O)Nc2ccc(cc2)C(=O)N)cc1
InChI:   InChI=1/C23H21N3O5/c1-30-20-5-3-2-4-19(20)23(29)26-17-10-12-18(13-11-17)31-14-21(27)25-16-8-6-15(7-9-16)22(24)28/h2-13H,14H2,1H3,(H2,24,28)(H,25,27)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -5.70418  SlogP: 3.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00605626  Sterimol/B1: 2.41557  Sterimol/B2: 2.4732  Sterimol/B3: 3.44289
  Sterimol/B4: 7.42778  Sterimol/L: 24.2436 
 
 Surface and Volume Properties
  Accessible surface: 727.779  Positive charged surface: 451.171  Negative charged surface: 276.608  Volume: 389.75
  Hydrophobic surface: 532.83  Hydrophilic surface: 194.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.