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CHEMDIV-ZINC02907730

 MMsINC code: MMs00888741
Type: Ionized
Formula: C23H32NO2+
SMILES:   O(C)c1ccc(cc1)C(O)(C(C[NH+]1CCCCC1)c1ccccc1)CC
InChI:   InChI=1/C23H31NO2/c1-3-23(25,20-12-14-21(26-2)15-13-20)22(19-10-6-4-7-11-19)18-24-16-8-5-9-17-24/h4,6-7,10-15,22,25H,3,5,8-9,16-18H2,1-2H3/p+1/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.514 g/mol  logS: -4.06684  SlogP: 3.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169487  Sterimol/B1: 2.38881  Sterimol/B2: 3.91653  Sterimol/B3: 4.24886
  Sterimol/B4: 9.47973  Sterimol/L: 14.6816 
 
 Surface and Volume Properties
  Accessible surface: 640.456  Positive charged surface: 485.652  Negative charged surface: 154.804  Volume: 386
  Hydrophobic surface: 583.55  Hydrophilic surface: 56.906
 
 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:


MMs00888740
CHEMDIV-ZINC02907730