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PUBCHEM-ZINC05843552

 MMsINC code: MMs03412163
Type: Neutral
Formula: C13H23N
SMILES:   N1C2C3C(CCC2CCC1)CCCC3
InChI:   InChI=1/C13H23N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h10-14H,1-9H2/t10-,11+,12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.334 g/mol  logS: -2.90095  SlogP: 2.9548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225046  Sterimol/B1: 2.51825  Sterimol/B2: 3.58081  Sterimol/B3: 4.54448
  Sterimol/B4: 5.12736  Sterimol/L: 10.9437 
 
 Surface and Volume Properties
  Accessible surface: 391.23  Positive charged surface: 326.471  Negative charged surface: 64.759  Volume: 214.125
  Hydrophobic surface: 377.151  Hydrophilic surface: 14.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03412164
PUBCHEM-ZINC05843552