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PUBCHEM-ZINC02011272

 MMsINC code: MMs02849371
Type: Ionized
Formula: C22H32N2+2
SMILES:   [NH+](CC[NH+]1Cc2c(CCc3c(C1)cccc3)cccc2)(CC)CC
InChI:   InChI=1/C22H30N2/c1-3-23(4-2)15-16-24-17-21-11-7-5-9-19(21)13-14-20-10-6-8-12-22(20)18-24/h5-12H,3-4,13-18H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.512 g/mol  logS: -4.37356  SlogP: 1.82774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901778  Sterimol/B1: 2.50132  Sterimol/B2: 4.9011  Sterimol/B3: 5.18244
  Sterimol/B4: 7.76927  Sterimol/L: 14.768 
 
 Surface and Volume Properties
  Accessible surface: 609.943  Positive charged surface: 426.214  Negative charged surface: 183.729  Volume: 370.5
  Hydrophobic surface: 536.27  Hydrophilic surface: 73.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02849370
PUBCHEM-ZINC02011272