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IBS-ZINC05026592

 MMsINC code: MMs01914657
Type: Neutral
Formula: C14H23N3O4
SMILES:   O=C\1N(CCCC)C(=O)NC(=O)/C/1=C(/NCCCO)\CC
InChI:   InChI=1/C14H23N3O4/c1-3-5-8-17-13(20)11(12(19)16-14(17)21)10(4-2)15-7-6-9-18/h15,18H,3-9H2,1-2H3,(H,16,19,21)/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.22478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.355 g/mol  logS: -2.02226  SlogP: 0.501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552522  Sterimol/B1: 2.08681  Sterimol/B2: 3.92651  Sterimol/B3: 4.95369
  Sterimol/B4: 5.9518  Sterimol/L: 18.2458 
 
 Surface and Volume Properties
  Accessible surface: 559.714  Positive charged surface: 406.306  Negative charged surface: 153.408  Volume: 286.5
  Hydrophobic surface: 336.399  Hydrophilic surface: 223.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01914658
IBS-ZINC05026592