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PUBCHEM-ZINC05562111

 MMsINC code: MMs03307662
Type: Ionized
Formula: C20H38N2+2
SMILES:   [NH+]12C(CCC1)C([NH+](CC2)CC1CCCCC1)C1CCCCC1
InChI:   InChI=1/C20H36N2/c1-3-8-17(9-4-1)16-22-15-14-21-13-7-12-19(21)20(22)18-10-5-2-6-11-18/h17-20H,1-16H2/p+2/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.538 g/mol  logS: -4.3875  SlogP: 1.4614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202724  Sterimol/B1: 3.77181  Sterimol/B2: 3.78632  Sterimol/B3: 4.77017
  Sterimol/B4: 7.65086  Sterimol/L: 13.9738 
 
 Surface and Volume Properties
  Accessible surface: 572.09  Positive charged surface: 501.284  Negative charged surface: 70.8064  Volume: 350.5
  Hydrophobic surface: 545.121  Hydrophilic surface: 26.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03307661
PUBCHEM-ZINC05562111