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ENAMINE-ZINC05858569

 MMsINC code: MMs01642699
Type: Neutral
Formula: C21H24N2O5
SMILES:   O1CCOc2c1cc(cc2)C(=O)NNC(=O)COc1cc(ccc1C(C)C)C
InChI:   InChI=1/C21H24N2O5/c1-13(2)16-6-4-14(3)10-18(16)28-12-20(24)22-23-21(25)15-5-7-17-19(11-15)27-9-8-26-17/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -5.57465  SlogP: 2.72962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151389  Sterimol/B1: 2.00749  Sterimol/B2: 3.55666  Sterimol/B3: 3.69166
  Sterimol/B4: 8.88309  Sterimol/L: 20.835 
 
 Surface and Volume Properties
  Accessible surface: 690.516  Positive charged surface: 455.56  Negative charged surface: 234.956  Volume: 366.125
  Hydrophobic surface: 523.187  Hydrophilic surface: 167.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.