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PUBCHEM-ZINC05963199

 MMsINC code: MMs03463537
Type: Neutral
Formula: C10H15N
SMILES:   N#CC=1CCC(CC=1)C(C)C
InChI:   InChI=1/C10H15N/c1-8(2)10-5-3-9(7-11)4-6-10/h3,8,10H,4-6H2,1-2H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -3.28555  SlogP: 2.89248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105281  Sterimol/B1: 2.44178  Sterimol/B2: 2.57257  Sterimol/B3: 3.32494
  Sterimol/B4: 4.82613  Sterimol/L: 12.0168 
 
 Surface and Volume Properties
  Accessible surface: 360.828  Positive charged surface: 240.123  Negative charged surface: 120.705  Volume: 171.375
  Hydrophobic surface: 231.049  Hydrophilic surface: 129.779
 
 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.