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NCID-ZINC01571284

 MMsINC code: MMs02231430
Type: Neutral
Formula: C19H30N2+2
SMILES:   [N+](CCCC#CC[N+]1(CCc2c(C1)cccc2)C)(C)(C)C
InChI:   InChI=1/C19H30N2/c1-20(2,3)14-9-5-6-10-15-21(4)16-13-18-11-7-8-12-19(18)17-21/h7-8,11-12H,5,9,13-17H2,1-4H3/q+2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.463 g/mol  logS: -2.08926  SlogP: 2.94548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451663  Sterimol/B1: 1.969  Sterimol/B2: 3.42485  Sterimol/B3: 4.71073
  Sterimol/B4: 6.35426  Sterimol/L: 18.0978 
 
 Surface and Volume Properties
  Accessible surface: 592.423  Positive charged surface: 493.591  Negative charged surface: 98.8317  Volume: 326.25
  Hydrophobic surface: 488.605  Hydrophilic surface: 103.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.