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ENAMINE-ZINC03369318

 MMsINC code: MMs01400751
Type: Neutral
Formula: C21H23N3O5
SMILES:   O=C1N(CC(OCC(=O)Nc2c3c(ccc2)cccc3)=O)C(=O)NC1(CC)CC
InChI:   InChI=1/C21H23N3O5/c1-3-21(4-2)19(27)24(20(28)23-21)12-18(26)29-13-17(25)22-16-11-7-9-14-8-5-6-10-15(14)16/h5-11H,3-4,12-13H2,1-2H3,(H,22,25)(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.431 g/mol  logS: -5.37493  SlogP: 2.4321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0285773  Sterimol/B1: 2.4776  Sterimol/B2: 2.72404  Sterimol/B3: 5.19281
  Sterimol/B4: 7.38769  Sterimol/L: 19.9794 
 
 Surface and Volume Properties
  Accessible surface: 669.78  Positive charged surface: 402.04  Negative charged surface: 257.322  Volume: 369.5
  Hydrophobic surface: 478.954  Hydrophilic surface: 190.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.