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CHEMBRIDGE-ZINC01225288

 MMsINC code: MMs00690408
Type: Tautomer
Formula: C22H36N2+2
SMILES:   [NH+]1(CC[NH+](CC1)CCC=1C(CCCC=1C)(C)C)Cc1ccccc1
InChI:   InChI=1/C22H34N2/c1-19-8-7-12-22(2,3)21(19)11-13-23-14-16-24(17-15-23)18-20-9-5-4-6-10-20/h4-6,9-10H,7-8,11-18H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.544 g/mol  logS: -4.58247  SlogP: 2.1531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682649  Sterimol/B1: 2.24835  Sterimol/B2: 2.97146  Sterimol/B3: 4.54114
  Sterimol/B4: 7.1979  Sterimol/L: 18.3223 
 
 Surface and Volume Properties
  Accessible surface: 639.084  Positive charged surface: 494.708  Negative charged surface: 144.376  Volume: 380.625
  Hydrophobic surface: 567.296  Hydrophilic surface: 71.788
 
 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:


MMs00690407
CHEMBRIDGE-ZINC01225288