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NCID-ZINC05030119

 MMsINC code: MMs02430455
Type: Neutral
Formula: C20H40N2+2
SMILES:   [N+]1(C2C([N+](C3C1CCCCCC3)(C)C)CCCCCC2)(C)C
InChI:   InChI=1/C20H40N2/c1-21(2)17-13-9-5-7-11-15-19(17)22(3,4)20-16-12-8-6-10-14-18(20)21/h17-20H,5-16H2,1-4H3/q+2/t17-,18-,19-,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=306.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.554 g/mol  logS: -3.24712  SlogP: 4.3356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190975  Sterimol/B1: 2.17397  Sterimol/B2: 3.20383  Sterimol/B3: 4.18308
  Sterimol/B4: 7.55329  Sterimol/L: 14.021 
 
 Surface and Volume Properties
  Accessible surface: 507.744  Positive charged surface: 435.757  Negative charged surface: 71.9876  Volume: 339.875
  Hydrophobic surface: 451.793  Hydrophilic surface: 55.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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.