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CHEMBRIDGE-ZINC04951581

 MMsINC code: MMs00813884
Type: Ionized
Formula: C23H26FN2O3+
SMILES:   Fc1ccc(cc1)C\1N(CC[NH+](CC)CC)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C23H25FN2O3/c1-3-25(4-2)14-15-26-20(16-10-12-18(24)13-11-16)19(22(28)23(26)29)21(27)17-8-6-5-7-9-17/h5-13,20,27H,3-4,14-15H2,1-2H3/p+1/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.47 g/mol  logS: -4.6855  SlogP: 2.2676  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141907  Sterimol/B1: 2.96755  Sterimol/B2: 3.06445  Sterimol/B3: 6.64323
  Sterimol/B4: 8.27594  Sterimol/L: 15.6995 
 
 Surface and Volume Properties
  Accessible surface: 638.997  Positive charged surface: 405.105  Negative charged surface: 233.892  Volume: 392.75
  Hydrophobic surface: 469.169  Hydrophilic surface: 169.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00813877
CHEMBRIDGE-ZINC04951581