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PUBCHEM-ZINC05610873

 MMsINC code: MMs03323554
Type: Neutral
Formula: C11H21N
SMILES:   N(CC1C(CC(=CC1C)C)C)C
InChI:   InChI=1/C11H21N/c1-8-5-9(2)11(7-12-4)10(3)6-8/h5,9-12H,6-7H2,1-4H3/t9-,10+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.296 g/mol  logS: -1.72837  SlogP: 2.4442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924615  Sterimol/B1: 2.27171  Sterimol/B2: 2.66818  Sterimol/B3: 3.11725
  Sterimol/B4: 7.38012  Sterimol/L: 12.0431 
 
 Surface and Volume Properties
  Accessible surface: 400.666  Positive charged surface: 324.922  Negative charged surface: 75.7432  Volume: 201.25
  Hydrophobic surface: 336.293  Hydrophilic surface: 64.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03323555
PUBCHEM-ZINC05610873