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ACROSORGANICS-ZINC02506533

 MMsINC code: MMs00013691
Type: Neutral
Formula: C10H19N2+
SMILES:   [n+]1(ccn(c1)CCCCCC)C
InChI:   InChI=1/C10H19N2/c1-3-4-5-6-7-12-9-8-11(2)10-12/h8-10H,3-7H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.276 g/mol  logS: -1.82737  SlogP: 2.5185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610296  Sterimol/B1: 2.45509  Sterimol/B2: 3.10076  Sterimol/B3: 4.03811
  Sterimol/B4: 4.49659  Sterimol/L: 14.9853 
 
 Surface and Volume Properties
  Accessible surface: 433.666  Positive charged surface: 394.915  Negative charged surface: 38.7504  Volume: 198.125
  Hydrophobic surface: 326.601  Hydrophilic surface: 107.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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: no related molecules available.