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CHEMBLOCK-ZINC01422941

 MMsINC code: MMs00519409
Type: Neutral
Formula: C14H20N2O2
SMILES:   O=C1NC2=C(C=C1C(=O)N(CC)CC)CCCC2
InChI:   InChI=1/C14H20N2O2/c1-3-16(4-2)14(18)11-9-10-7-5-6-8-12(10)15-13(11)17/h9H,3-8H2,1-2H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -2.35899  SlogP: 1.7391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11866  Sterimol/B1: 2.32046  Sterimol/B2: 3.68357  Sterimol/B3: 4.59658
  Sterimol/B4: 5.78277  Sterimol/L: 14.1983 
 
 Surface and Volume Properties
  Accessible surface: 472.906  Positive charged surface: 330.305  Negative charged surface: 142.6  Volume: 251.125
  Hydrophobic surface: 346.756  Hydrophilic surface: 126.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.