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NCID-ZINC05813029

 MMsINC code: MMs02501931
Type: Neutral
Formula: C10H12N+
SMILES:   [N+](CC#C)(CC#C)(CC#C)C
InChI:   InChI=1/C10H12N/c1-5-8-11(4,9-6-2)10-7-3/h1-3H,8-10H2,4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.213 g/mol  logS: -2.114  SlogP: 0.332624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286494  Sterimol/B1: 2.11131  Sterimol/B2: 2.8846  Sterimol/B3: 3.57146
  Sterimol/B4: 7.30385  Sterimol/L: 11.4042 
 
 Surface and Volume Properties
  Accessible surface: 371.072  Positive charged surface: 189.396  Negative charged surface: 181.676  Volume: 174.75
  Hydrophobic surface: 302.742  Hydrophilic surface: 68.33
 
 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: no related molecules available.