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PUBCHEM-ZINC05524149

 MMsINC code: MMs03297038
Type: Ionized
Formula: C20H38N2O+2
SMILES:   Oc1c(cc(cc1C[NH+](C)C)C(CCCCCC)C)C[NH+](C)C
InChI:   InChI=1/C20H36N2O/c1-7-8-9-10-11-16(2)17-12-18(14-21(3)4)20(23)19(13-17)15-22(5)6/h12-13,16,23H,7-11,14-15H2,1-6H3/p+2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.537 g/mol  logS: -4.79751  SlogP: 2.2879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124993  Sterimol/B1: 3.05038  Sterimol/B2: 5.57344  Sterimol/B3: 6.58405
  Sterimol/B4: 6.70447  Sterimol/L: 17.7457 
 
 Surface and Volume Properties
  Accessible surface: 690.172  Positive charged surface: 610.462  Negative charged surface: 79.7097  Volume: 381.125
  Hydrophobic surface: 529.814  Hydrophilic surface: 160.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03297037
PUBCHEM-ZINC05524149