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NCID-ZINC01666146

 MMsINC code: MMs02302320
Type: Neutral
Formula: C12H20N+
SMILES:   [NH+](CCCC)(CC#CC)CC#CC
InChI:   InChI=1/C12H19N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4,7,10-12H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.0377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.299 g/mol  logS: -3.00634  SlogP: 0.718016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179029  Sterimol/B1: 2.60279  Sterimol/B2: 2.78693  Sterimol/B3: 4.93573
  Sterimol/B4: 8.3345  Sterimol/L: 13.4692 
 
 Surface and Volume Properties
  Accessible surface: 483.692  Positive charged surface: 333.274  Negative charged surface: 150.418  Volume: 225
  Hydrophobic surface: 373.452  Hydrophilic surface: 110.24
 
 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


MMs02302321
NCID-ZINC01666146