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COMGENEX-ZINC06676341

 MMsINC code: MMs01178710
Type: Neutral
Formula: C20H23N3O5
SMILES:   O=C1NC(=O)NC=C1CN(C(=O)c1ccccc1C(OC)=O)C1CCCCC1
InChI:   InChI=1/C20H23N3O5/c1-28-19(26)16-10-6-5-9-15(16)18(25)23(14-7-3-2-4-8-14)12-13-11-21-20(27)22-17(13)24/h5-6,9-11,14H,2-4,7-8,12H2,1H3,(H2,21,22,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.42 g/mol  logS: -4.10999  SlogP: 1.9714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.409291  Sterimol/B1: 2.06423  Sterimol/B2: 2.24341  Sterimol/B3: 8.2112
  Sterimol/B4: 9.01787  Sterimol/L: 13.5004 
 
 Surface and Volume Properties
  Accessible surface: 593.051  Positive charged surface: 426.193  Negative charged surface: 166.858  Volume: 351.25
  Hydrophobic surface: 443.912  Hydrophilic surface: 149.139
 
 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.