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NCID-ZINC01689548

 MMsINC code: MMs02322024
Type: Neutral
Formula: C11H19N2+
SMILES:   [NH+](CC(C)=C)(CC(C)=C)CCC#N
InChI:   InChI=1/C11H18N2/c1-10(2)8-13(7-5-6-12)9-11(3)4/h1,3,5,7-9H2,2,4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.287 g/mol  logS: -0.74969  SlogP: 0.937184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155072  Sterimol/B1: 3.04476  Sterimol/B2: 3.19506  Sterimol/B3: 3.24582
  Sterimol/B4: 6.69194  Sterimol/L: 12.0391 
 
 Surface and Volume Properties
  Accessible surface: 418.98  Positive charged surface: 270.496  Negative charged surface: 148.484  Volume: 219
  Hydrophobic surface: 265.226  Hydrophilic surface: 153.754
 
 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


MMs02322025
NCID-ZINC01689548