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CHEMBLOCK-ZINC02490421

 MMsINC code: MMs00532050
Type: Neutral
Formula: C13H26N+
SMILES:   [NH2+](CCCCCC)CC#CCCCC
InChI:   InChI=1/C13H25N/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h14H,3-8,10,12-13H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.82562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.358 g/mol  logS: -4.20244  SlogP: 2.32371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259189  Sterimol/B1: 2.69469  Sterimol/B2: 3.05602  Sterimol/B3: 3.31701
  Sterimol/B4: 6.17022  Sterimol/L: 19.0214 
 
 Surface and Volume Properties
  Accessible surface: 551.715  Positive charged surface: 449.65  Negative charged surface: 102.065  Volume: 251.375
  Hydrophobic surface: 436.421  Hydrophilic surface: 115.294
 
 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


MMs00532051
CHEMBLOCK-ZINC02490421