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NCID-ZINC05178336

 MMsINC code: MMs02445641
Type: Neutral
Formula: C12H12N+
SMILES:   [N+](CC#C)(CC#C)(CC#C)CC#C
InChI:   InChI=1/C12H12N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h1-4H,9-12H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.235 g/mol  logS: -3.03265  SlogP: 0.336032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353444  Sterimol/B1: 2.28307  Sterimol/B2: 2.321  Sterimol/B3: 3.64241
  Sterimol/B4: 8.87201  Sterimol/L: 11.1932 
 
 Surface and Volume Properties
  Accessible surface: 406.52  Positive charged surface: 169.689  Negative charged surface: 236.831  Volume: 201.125
  Hydrophobic surface: 343.645  Hydrophilic surface: 62.875
 
 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: no related molecules available.