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ENAMINE-ZINC06861530

 MMsINC code: MMs01707303
Type: Ionized
Formula: C26H33N2O3+
SMILES:   O(CC(O)CNCC([NH+]1CCCC1)c1ccc(OC)cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C26H32N2O3/c1-30-24-11-9-21(10-12-24)26(28-14-4-5-15-28)18-27-17-23(29)19-31-25-13-8-20-6-2-3-7-22(20)16-25/h2-3,6-13,16,23,26-27,29H,4-5,14-15,17-19H2,1H3/p+1/t23-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.561 g/mol  logS: -5.1217  SlogP: 2.6932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416171  Sterimol/B1: 2.49219  Sterimol/B2: 2.74772  Sterimol/B3: 4.80939
  Sterimol/B4: 11.621  Sterimol/L: 21.8019 
 
 Surface and Volume Properties
  Accessible surface: 776.785  Positive charged surface: 558.456  Negative charged surface: 208.647  Volume: 441.25
  Hydrophobic surface: 698.738  Hydrophilic surface: 78.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01707301
ENAMINE-ZINC06861530