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ENAMINE-ZINC06937443

 MMsINC code: MMs01713842
Type: Neutral
Formula: C23H34N2O3+2
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)C[NH+]1CC[NH+](CC1)CCO
InChI:   InChI=1/C23H32N2O3/c1-19-7-5-6-10-22(19)23(20-8-3-2-4-9-20)28-18-21(27)17-25-13-11-24(12-14-25)15-16-26/h2-10,21,23,26-27H,11-18H2,1H3/p+2/t21-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.536 g/mol  logS: -3.23366  SlogP: -0.66688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853687  Sterimol/B1: 2.38389  Sterimol/B2: 3.40047  Sterimol/B3: 6.79307
  Sterimol/B4: 8.39152  Sterimol/L: 19.3006 
 
 Surface and Volume Properties
  Accessible surface: 709.01  Positive charged surface: 525.742  Negative charged surface: 183.268  Volume: 408.375
  Hydrophobic surface: 607.171  Hydrophilic surface: 101.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01713844
ENAMINE-ZINC06937443


MMs01713843
ENAMINE-ZINC06937443