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ENAMINE-ZINC06939361

 MMsINC code: MMs01714508
Type: Ionized
Formula: C24H27FNO2+
SMILES:   Fc1ccc(cc1)C[NH2+]CC(O)COC(c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C24H26FNO2/c1-18-7-11-21(12-8-18)24(20-5-3-2-4-6-20)28-17-23(27)16-26-15-19-9-13-22(25)14-10-19/h2-14,23-24,26-27H,15-17H2,1H3/p+1/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.483 g/mol  logS: -5.34579  SlogP: 3.72652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609437  Sterimol/B1: 2.29786  Sterimol/B2: 3.8701  Sterimol/B3: 4.13005
  Sterimol/B4: 10.6938  Sterimol/L: 18.3999 
 
 Surface and Volume Properties
  Accessible surface: 717.827  Positive charged surface: 445.182  Negative charged surface: 272.645  Volume: 393.625
  Hydrophobic surface: 662.167  Hydrophilic surface: 55.66
 
 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:


MMs01714507
ENAMINE-ZINC06939361