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PUBCHEM-ZINC05125595

 MMsINC code: MMs03205653
Type: Neutral
Formula: C12H21N
SMILES:   N(CC)C1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C12H21N/c1-2-13-12-10-4-8-3-9(6-10)7-11(12)5-8/h8-13H,2-7H2,1H3/t8-,9+,10-,11+,12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.307 g/mol  logS: -2.38573  SlogP: 2.4206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262515  Sterimol/B1: 3.68465  Sterimol/B2: 3.8572  Sterimol/B3: 3.91571
  Sterimol/B4: 4.20381  Sterimol/L: 11.4028 
 
 Surface and Volume Properties
  Accessible surface: 388.329  Positive charged surface: 317.458  Negative charged surface: 70.8707  Volume: 200.625
  Hydrophobic surface: 360.757  Hydrophilic surface: 27.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03205654
PUBCHEM-ZINC05125595