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NCID-ZINC01732458

 MMsINC code: MMs02355200
Type: Neutral
Formula: C14H27NO
SMILES:   O=C(N1C(CCCC1C)C)CCCCCC
InChI:   InChI=1/C14H27NO/c1-4-5-6-7-11-14(16)15-12(2)9-8-10-13(15)3/h12-13H,4-11H2,1-3H3/t12-,13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.376 g/mol  logS: -3.3357  SlogP: 3.7463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412934  Sterimol/B1: 2.75269  Sterimol/B2: 3.22774  Sterimol/B3: 4.43344
  Sterimol/B4: 4.86238  Sterimol/L: 15.9757 
 
 Surface and Volume Properties
  Accessible surface: 493.887  Positive charged surface: 392.298  Negative charged surface: 101.589  Volume: 256.25
  Hydrophobic surface: 420.837  Hydrophilic surface: 73.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.