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CHEMBRIDGE-ZINC01229372

 MMsINC code: MMs00691885
Type: Neutral
Formula: C21H30N2+2
SMILES:   [NH+](Cc1ccccc1)(C)C1CC[NH+](CC1)CCc1ccccc1
InChI:   InChI=1/C21H28N2/c1-22(18-20-10-6-3-7-11-20)21-13-16-23(17-14-21)15-12-19-8-4-2-5-9-19/h2-11,21H,12-18H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.485 g/mol  logS: -3.48719  SlogP: 1.25767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478954  Sterimol/B1: 2.2316  Sterimol/B2: 3.31222  Sterimol/B3: 3.89329
  Sterimol/B4: 6.76702  Sterimol/L: 20.3478 
 
 Surface and Volume Properties
  Accessible surface: 629.068  Positive charged surface: 445.452  Negative charged surface: 183.616  Volume: 353.125
  Hydrophobic surface: 581.307  Hydrophilic surface: 47.761
 
 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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Ions/Tautomers related molecules


MMs00691886
CHEMBRIDGE-ZINC01229372