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CHEMBLOCK-ZINC04698043

 MMsINC code: MMs00570573
Type: Neutral
Formula: C14H21N3O5
SMILES:   O1CCN(CC1)C1=CN(CCCCOC(=O)C)C(=O)NC1=O
InChI:   InChI=1/C14H21N3O5/c1-11(18)22-7-3-2-4-17-10-12(13(19)15-14(17)20)16-5-8-21-9-6-16/h10H,2-9H2,1H3,(H,15,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.338 g/mol  logS: -1.38105  SlogP: 0.0551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720504  Sterimol/B1: 3.0983  Sterimol/B2: 3.56657  Sterimol/B3: 3.59649
  Sterimol/B4: 6.65783  Sterimol/L: 16.4987 
 
 Surface and Volume Properties
  Accessible surface: 574.117  Positive charged surface: 430.853  Negative charged surface: 143.264  Volume: 287
  Hydrophobic surface: 389.889  Hydrophilic surface: 184.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.