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CHEMBLOCK-ZINC02465947

 MMsINC code: MMs00531815
Type: Neutral
Formula: C14H23N3O4
SMILES:   O=C1NC(=O)NC(C(O)=O)=C1CN(CCCC)CCCC
InChI:   InChI=1/C14H23N3O4/c1-3-5-7-17(8-6-4-2)9-10-11(13(19)20)15-14(21)16-12(10)18/h3-9H2,1-2H3,(H,19,20)(H2,15,16,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.355 g/mol  logS: -2.70357  SlogP: 1.0667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201156  Sterimol/B1: 2.32086  Sterimol/B2: 2.89023  Sterimol/B3: 5.59224
  Sterimol/B4: 9.36817  Sterimol/L: 14.171 
 
 Surface and Volume Properties
  Accessible surface: 548.777  Positive charged surface: 391.613  Negative charged surface: 157.164  Volume: 284.75
  Hydrophobic surface: 283.533  Hydrophilic surface: 265.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.