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PUBCHEM-ZINC03640383

 MMsINC code: MMs03030997
Type: Neutral
Formula: C11H21N
SMILES:   N(CC1CCC=CC1)(CC)CC
InChI:   InChI=1/C11H21N/c1-3-12(4-2)10-11-8-6-5-7-9-11/h5-6,11H,3-4,7-10H2,1-2H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.296 g/mol  logS: -1.1529  SlogP: 2.6845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13746  Sterimol/B1: 2.16215  Sterimol/B2: 2.71335  Sterimol/B3: 3.78879
  Sterimol/B4: 5.81641  Sterimol/L: 12.0565 
 
 Surface and Volume Properties
  Accessible surface: 399.332  Positive charged surface: 307.337  Negative charged surface: 91.9944  Volume: 200.5
  Hydrophobic surface: 327.621  Hydrophilic surface: 71.711
 
 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


MMs03030998
PUBCHEM-ZINC03640383