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ENAMINE-ZINC04547782

 MMsINC code: MMs01546656
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)NC(=O)NC1CCCC1
InChI:   InChI=1/C22H24N2O5/c25-19(24-21(27)23-18-13-7-8-14-18)15-29-20(26)22(28,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-6,9-12,18,28H,7-8,13-15H2,(H2,23,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.68899  SlogP: 2.5456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500299  Sterimol/B1: 2.51294  Sterimol/B2: 3.60221  Sterimol/B3: 4.11126
  Sterimol/B4: 8.73836  Sterimol/L: 19.9426 
 
 Surface and Volume Properties
  Accessible surface: 697.654  Positive charged surface: 440.379  Negative charged surface: 257.275  Volume: 375.625
  Hydrophobic surface: 551.672  Hydrophilic surface: 145.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.