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NCID-ZINC01599822

 MMsINC code: MMs02253027
Type: Neutral
Formula: C14H26N2+2
SMILES:   [NH+]1(CCCCC1)CC#CC[NH+]1CCCCC1
InChI:   InChI=1/C14H24N2/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-14H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.76325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.376 g/mol  logS: -1.77408  SlogP: -0.872592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635792  Sterimol/B1: 2.90703  Sterimol/B2: 3.04725  Sterimol/B3: 3.61712
  Sterimol/B4: 4.03629  Sterimol/L: 15.8763 
 
 Surface and Volume Properties
  Accessible surface: 513.106  Positive charged surface: 447.473  Negative charged surface: 65.6328  Volume: 259.75
  Hydrophobic surface: 439.472  Hydrophilic surface: 73.634
 
 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


MMs02253028
NCID-ZINC01599822