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ASINEX-ZINC03014809

 MMsINC code: MMs00283520
Type: Neutral
Formula: C14H29NO
SMILES:   O=C(N)C(CCCC)(CCCC)CCCC
InChI:   InChI=1/C14H29NO/c1-4-7-10-14(13(15)16,11-8-5-2)12-9-6-3/h4-12H2,1-3H3,(H2,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.392 g/mol  logS: -5.11875  SlogP: 4.0287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122199  Sterimol/B1: 3.05719  Sterimol/B2: 3.8971  Sterimol/B3: 4.4848
  Sterimol/B4: 7.40081  Sterimol/L: 14.7438 
 
 Surface and Volume Properties
  Accessible surface: 512.847  Positive charged surface: 379.017  Negative charged surface: 133.83  Volume: 267.875
  Hydrophobic surface: 364.676  Hydrophilic surface: 148.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.