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PUBCHEM-ZINC05843032

 MMsINC code: MMs03411857
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1943 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: 0.175972  Sterimol/B1: 2.75088  Sterimol/B2: 3.50737  Sterimol/B3: 3.89151
  Sterimol/B4: 4.46974  Sterimol/L: 11.8694 
 
 Surface and Volume Properties
  Accessible surface: 394.48  Positive charged surface: 339.738  Negative charged surface: 54.742  Volume: 213.875
  Hydrophobic surface: 375.342  Hydrophilic surface: 19.138
 
 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


MMs03411858
PUBCHEM-ZINC05843032