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NCID-ZINC05648708

 MMsINC code: MMs02483071
Type: Neutral
Formula: C11H23N2+
SMILES:   [NH+](=C(/N1CCCCC1)\C)/C(C)(C)C
InChI:   InChI=1/C11H22N2/c1-10(12-11(2,3)4)13-8-6-5-7-9-13/h5-9H2,1-4H3/p+1/b12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.319 g/mol  logS: -1.47064  SlogP: 0.7698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14043  Sterimol/B1: 2.08345  Sterimol/B2: 3.47535  Sterimol/B3: 3.69901
  Sterimol/B4: 6.08783  Sterimol/L: 11.7069 
 
 Surface and Volume Properties
  Accessible surface: 424.862  Positive charged surface: 344.908  Negative charged surface: 79.9531  Volume: 217.125
  Hydrophobic surface: 358.433  Hydrophilic surface: 66.429
 
 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


MMs02483072
NCID-ZINC05648708