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PUBCHEM-ZINC03687915

 MMsINC code: MMs03042375
Type: Ionized
Formula: C24H33N2O+
SMILES:   O(C)c1c(cccc1C)-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCC[NH3+]
InChI:   InChI=1/C24H32N2O/c1-5-16(2)18-12-13-22-21(15-18)19(10-6-7-14-25)23(26-22)20-11-8-9-17(3)24(20)27-4/h8-9,11-13,15-16,26H,5-7,10,14,25H2,1-4H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.541 g/mol  logS: -6.40593  SlogP: 5.22999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734548  Sterimol/B1: 2.5781  Sterimol/B2: 4.34394  Sterimol/B3: 4.91769
  Sterimol/B4: 8.77026  Sterimol/L: 17.5515 
 
 Surface and Volume Properties
  Accessible surface: 704.262  Positive charged surface: 534.332  Negative charged surface: 166.207  Volume: 403.25
  Hydrophobic surface: 562.521  Hydrophilic surface: 141.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042374
PUBCHEM-ZINC03687915