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PUBCHEM-ZINC03687837

 MMsINC code: MMs03042313
Type: Ionized
Formula: C24H33N2O2+
SMILES:   O(C)c1cc(ccc1OC)-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCC[NH3+]
InChI:   InChI=1/C24H32N2O2/c1-5-16(2)17-9-11-21-20(14-17)19(8-6-7-13-25)24(26-21)18-10-12-22(27-3)23(15-18)28-4/h9-12,14-16,26H,5-8,13,25H2,1-4H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.54 g/mol  logS: -6.29584  SlogP: 4.93017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115632  Sterimol/B1: 3.33474  Sterimol/B2: 5.6241  Sterimol/B3: 6.13642
  Sterimol/B4: 7.77161  Sterimol/L: 19.2278 
 
 Surface and Volume Properties
  Accessible surface: 738.918  Positive charged surface: 595.961  Negative charged surface: 138.625  Volume: 409.875
  Hydrophobic surface: 583.701  Hydrophilic surface: 155.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03042312
PUBCHEM-ZINC03687837