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PUBCHEM-ZINC05133956

 MMsINC code: MMs03208900
Type: Neutral
Formula: C13H23N
SMILES:   N1C2C(CC3C1CCCC3)CCCC2
InChI:   InChI=1/C13H23N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/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)=15.2608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.334 g/mol  logS: -2.39949  SlogP: 3.0973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176122  Sterimol/B1: 2.95974  Sterimol/B2: 3.6504  Sterimol/B3: 4.16332
  Sterimol/B4: 4.51811  Sterimol/L: 11.603 
 
 Surface and Volume Properties
  Accessible surface: 398.663  Positive charged surface: 334.31  Negative charged surface: 64.3532  Volume: 217
  Hydrophobic surface: 387.258  Hydrophilic surface: 11.405
 
 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


MMs03208901
PUBCHEM-ZINC05133956