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ACROSORGANICS-ZINC06661148

 MMsINC code: MMs00018893
Type: Neutral
Formula: C11H24N+
SMILES:   [NH+]1(CCCCCCCCCC1)C
InChI:   InChI=1/C11H23N/c1-12-10-8-6-4-2-3-5-7-9-11-12/h2-11H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.32 g/mol  logS: -2.48084  SlogP: 1.6355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154577  Sterimol/B1: 2.74872  Sterimol/B2: 3.01893  Sterimol/B3: 4.18732
  Sterimol/B4: 4.78938  Sterimol/L: 11.1625 
 
 Surface and Volume Properties
  Accessible surface: 392.922  Positive charged surface: 352.053  Negative charged surface: 40.8688  Volume: 211.25
  Hydrophobic surface: 354.318  Hydrophilic surface: 38.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00018894
ACROSORGANICS-ZINC06661148