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NCID-ZINC01683519

 MMsINC code: MMs02317132
Type: Neutral
Formula: C12H25N2+
SMILES:   [NH+](CCCC#N)(CCCC)CCCC
InChI:   InChI=1/C12H24N2/c1-3-5-10-14(11-6-4-2)12-8-7-9-13/h3-8,10-12H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.8364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.346 g/mol  logS: -2.0135  SlogP: 1.77528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127611  Sterimol/B1: 2.44333  Sterimol/B2: 2.95829  Sterimol/B3: 3.9554
  Sterimol/B4: 10.0731  Sterimol/L: 13.1752 
 
 Surface and Volume Properties
  Accessible surface: 507.737  Positive charged surface: 393.716  Negative charged surface: 114.021  Volume: 242.5
  Hydrophobic surface: 369.151  Hydrophilic surface: 138.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02317133
NCID-ZINC01683519