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PUBCHEM-ZINC04030561

 MMsINC code: MMs03087789
Type: Neutral
Formula: C13H24N2
SMILES:   N1CCN2C(CCC2)C1C1CCCCC1
InChI:   InChI=1/C13H24N2/c1-2-5-11(6-3-1)13-12-7-4-9-15(12)10-8-14-13/h11-14H,1-10H2/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.349 g/mol  logS: -2.13096  SlogP: 2.0029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205429  Sterimol/B1: 3.24806  Sterimol/B2: 3.7411  Sterimol/B3: 4.08303
  Sterimol/B4: 5.34254  Sterimol/L: 11.3061 
 
 Surface and Volume Properties
  Accessible surface: 420.399  Positive charged surface: 364.374  Negative charged surface: 56.0242  Volume: 227.625
  Hydrophobic surface: 396.75  Hydrophilic surface: 23.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03087790
PUBCHEM-ZINC04030561