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PUBCHEM-ZINC03734918

 MMsINC code: MMs03063208
Type: Ionized
Formula: C10H22N+
SMILES:   [NH2+]1CCCCCC1CCCC
InChI:   InChI=1/C10H21N/c1-2-3-7-10-8-5-4-6-9-11-10/h10-11H,2-9H2,1H3/p+1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.293 g/mol  logS: -1.84843  SlogP: 1.6826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874268  Sterimol/B1: 2.75724  Sterimol/B2: 3.25851  Sterimol/B3: 3.38546
  Sterimol/B4: 4.47271  Sterimol/L: 13.0916 
 
 Surface and Volume Properties
  Accessible surface: 402.667  Positive charged surface: 344.086  Negative charged surface: 58.581  Volume: 193.375
  Hydrophobic surface: 351.897  Hydrophilic surface: 50.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03063207
PUBCHEM-ZINC03734918