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COMGENEX-ZINC04732456

 MMsINC code: MMs01155907
Type: Ionized
Formula: C21H32FN2O2+
SMILES:   Fc1cc(ccc1)Cn1cccc1C[NH+](CC(O)CCC)CCCOC
InChI:   InChI=1/C21H31FN2O2/c1-3-7-21(25)17-23(11-6-13-26-2)16-20-10-5-12-24(20)15-18-8-4-9-19(22)14-18/h4-5,8-10,12,14,21,25H,3,6-7,11,13,15-17H2,1-2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.497 g/mol  logS: -2.97104  SlogP: 2.7907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167207  Sterimol/B1: 2.21139  Sterimol/B2: 3.8851  Sterimol/B3: 6.18932
  Sterimol/B4: 12.5722  Sterimol/L: 16.0035 
 
 Surface and Volume Properties
  Accessible surface: 698.385  Positive charged surface: 506.723  Negative charged surface: 191.662  Volume: 387.5
  Hydrophobic surface: 618.558  Hydrophilic surface: 79.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01155906
COMGENEX-ZINC04732456