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PUBCHEM-ZINC04141357

 MMsINC code: MMs03093676
Type: Neutral
Formula: C12H21N
SMILES:   NC12CC3(CC(C1)CC(C3)C2)CC
InChI:   InChI=1/C12H21N/c1-2-11-4-9-3-10(5-11)7-12(13,6-9)8-11/h9-10H,2-8,13H2,1H3/t9-,10+,11-,12-

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Potential Energy
Epot(MMFF94)=35.8818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.307 g/mol  logS: -3.13882  SlogP: 2.6941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356113  Sterimol/B1: 3.65854  Sterimol/B2: 3.75375  Sterimol/B3: 3.77387
  Sterimol/B4: 4.34511  Sterimol/L: 10.6906 
 
 Surface and Volume Properties
  Accessible surface: 368.145  Positive charged surface: 295.096  Negative charged surface: 73.049  Volume: 197.625
  Hydrophobic surface: 293.815  Hydrophilic surface: 74.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03093677
PUBCHEM-ZINC04141357