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ASINEX-ZINC04910146

 MMsINC code: MMs00403363
Type: Ionized
Formula: C22H25FN3O4+
SMILES:   Fc1ccc(cc1)C(=O)NC1CC[NH+](CC1)CC(=O)NCc1cc2OCOc2cc1
InChI:   InChI=1/C22H24FN3O4/c23-17-4-2-16(3-5-17)22(28)25-18-7-9-26(10-8-18)13-21(27)24-12-15-1-6-19-20(11-15)30-14-29-19/h1-6,11,18H,7-10,12-14H2,(H,24,27)(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.457 g/mol  logS: -4.14744  SlogP: 0.9143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368555  Sterimol/B1: 2.52089  Sterimol/B2: 3.17012  Sterimol/B3: 5.18169
  Sterimol/B4: 6.19024  Sterimol/L: 23.0909 
 
 Surface and Volume Properties
  Accessible surface: 706.689  Positive charged surface: 470.726  Negative charged surface: 235.963  Volume: 386.625
  Hydrophobic surface: 547.981  Hydrophilic surface: 158.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00403362
ASINEX-ZINC04910146