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PUBCHEM-ZINC00278207

 MMsINC code: MMs02649365
Type: Ionized
Formula: C19H30ClN2+
SMILES:   Clc1ccc(N2CC[NH+](CC2)CC(CCC=C(C)C)C)cc1
InChI:   InChI=1/C19H29ClN2/c1-16(2)5-4-6-17(3)15-21-11-13-22(14-12-21)19-9-7-18(20)8-10-19/h5,7-10,17H,4,6,11-15H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.916 g/mol  logS: -4.65353  SlogP: 3.4274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682825  Sterimol/B1: 2.3498  Sterimol/B2: 2.51486  Sterimol/B3: 4.89816
  Sterimol/B4: 6.71404  Sterimol/L: 20.6403 
 
 Surface and Volume Properties
  Accessible surface: 641.956  Positive charged surface: 432.428  Negative charged surface: 209.528  Volume: 352.75
  Hydrophobic surface: 587.662  Hydrophilic surface: 54.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs02649364
PUBCHEM-ZINC00278207