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IBS-ZINC01812930

 MMsINC code: MMs01776410
Type: Neutral
Formula: C18H32N4+2
SMILES:   [n+]1(ccn(CCn2cc[n+](C)c2CCCC)c1CCCC)C
InChI:   InChI=1/C18H32N4/c1-5-7-9-17-19(3)11-13-21(17)15-16-22-14-12-20(4)18(22)10-8-6-2/h11-14H,5-10,15-16H2,1-4H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.482 g/mol  logS: -2.36392  SlogP: 3.57514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21908  Sterimol/B1: 2.27979  Sterimol/B2: 2.51778  Sterimol/B3: 7.2274
  Sterimol/B4: 8.79844  Sterimol/L: 14.1956 
 
 Surface and Volume Properties
  Accessible surface: 603.324  Positive charged surface: 539.396  Negative charged surface: 63.9285  Volume: 345.625
  Hydrophobic surface: 418.652  Hydrophilic surface: 184.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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.