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VITASM-ZINC02568813

 MMsINC code: MMs03951120
Type: Ionized
Formula: C13H25N2+
SMILES:   [NH+]12C(CCC1)C(NCC2)C1CCCCC1
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/p+1/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.357 g/mol  logS: -2.10657  SlogP: 0.5858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146346  Sterimol/B1: 3.24288  Sterimol/B2: 3.98835  Sterimol/B3: 4.02537
  Sterimol/B4: 5.0531  Sterimol/L: 12.5484 
 
 Surface and Volume Properties
  Accessible surface: 440.478  Positive charged surface: 392.465  Negative charged surface: 48.0129  Volume: 237.875
  Hydrophobic surface: 401.975  Hydrophilic surface: 38.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03951119
VITASM-ZINC02568813