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PUBCHEM-ZINC02017434

 MMsINC code: MMs02853235
Type: Neutral
Formula: C13H21N
SMILES:   N(C)(C)C1C2=C(CCCC2)C=CCC1
InChI:   InChI=1/C13H21N/c1-14(2)13-10-6-4-8-11-7-3-5-9-12(11)13/h4,8,13H,3,5-7,9-10H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=52.3946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.318 g/mol  logS: -2.00835  SlogP: 3.1372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225134  Sterimol/B1: 3.03255  Sterimol/B2: 3.74913  Sterimol/B3: 3.94674
  Sterimol/B4: 5.80969  Sterimol/L: 10.9715 
 
 Surface and Volume Properties
  Accessible surface: 406.475  Positive charged surface: 339.687  Negative charged surface: 66.788  Volume: 217.375
  Hydrophobic surface: 392.248  Hydrophilic surface: 14.227
 
 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


MMs02853236
PUBCHEM-ZINC02017434