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VITASM-ZINC02568813

 MMsINC code: MMs03951119
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)=53.4156 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: 0.160735  Sterimol/B1: 3.23572  Sterimol/B2: 4.17986  Sterimol/B3: 4.22735
  Sterimol/B4: 5.04739  Sterimol/L: 12.4033 
 
 Surface and Volume Properties
  Accessible surface: 429.776  Positive charged surface: 372.757  Negative charged surface: 57.0195  Volume: 231.625
  Hydrophobic surface: 418.564  Hydrophilic surface: 11.212
 
 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


MMs03951120
VITASM-ZINC02568813