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NCID-ZINC01716771

 MMsINC code: MMs02342335
Type: Neutral
Formula: C10H17N
SMILES:   N#CC(\C(=C/CCC)\C)CC
InChI:   InChI=1/C10H17N/c1-4-6-7-9(3)10(5-2)8-11/h7,10H,4-6H2,1-3H3/b9-7-/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.253 g/mol  logS: -3.06774  SlogP: 3.28258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135074  Sterimol/B1: 2.9546  Sterimol/B2: 3.19976  Sterimol/B3: 4.62622
  Sterimol/B4: 5.63361  Sterimol/L: 11.6915 
 
 Surface and Volume Properties
  Accessible surface: 397.984  Positive charged surface: 262.804  Negative charged surface: 135.18  Volume: 183.75
  Hydrophobic surface: 285.994  Hydrophilic surface: 111.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.