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PUBCHEM-ZINC03600546

 MMsINC code: MMs03018734
Type: Ionized
Formula: C24H35N2O+
SMILES:   OC(C(Cc1ccccc1)CN1CC[NH+](CC1)C)(C(C)C)c1ccccc1
InChI:   InChI=1/C24H34N2O/c1-20(2)24(27,22-12-8-5-9-13-22)23(18-21-10-6-4-7-11-21)19-26-16-14-25(3)15-17-26/h4-13,20,23,27H,14-19H2,1-3H3/p+1/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.557 g/mol  logS: -3.71258  SlogP: 2.53087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155789  Sterimol/B1: 2.52604  Sterimol/B2: 3.55057  Sterimol/B3: 4.56649
  Sterimol/B4: 10.4132  Sterimol/L: 16.1166 
 
 Surface and Volume Properties
  Accessible surface: 616.415  Positive charged surface: 470.26  Negative charged surface: 146.156  Volume: 408.375
  Hydrophobic surface: 520.765  Hydrophilic surface: 95.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03018733
PUBCHEM-ZINC03600546