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CHEMBLOCK-ZINC04593373

 MMsINC code: MMs00559862
Type: Neutral
Formula: C16H27N3O4
SMILES:   OC(=O)CCCC(=O)N1CCC(N2CCCCC2)(CC1)C(=O)N
InChI:   InChI=1/C16H27N3O4/c17-15(23)16(19-9-2-1-3-10-19)7-11-18(12-8-16)13(20)5-4-6-14(21)22/h1-12H2,(H2,17,23)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.409 g/mol  logS: -1.10155  SlogP: 0.5737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882131  Sterimol/B1: 2.1882  Sterimol/B2: 3.26027  Sterimol/B3: 3.73001
  Sterimol/B4: 7.12268  Sterimol/L: 17.2519 
 
 Surface and Volume Properties
  Accessible surface: 559.937  Positive charged surface: 423.639  Negative charged surface: 136.299  Volume: 311.375
  Hydrophobic surface: 361.516  Hydrophilic surface: 198.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.