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ASINEX-ZINC04910141

 MMsINC code: MMs00403360
Type: Ionized
Formula: C22H25FN3O4+
SMILES:   Fc1ccccc1C(=O)NC1CC[NH+](CC1)CC(=O)NCc1cc2OCOc2cc1
InChI:   InChI=1/C22H24FN3O4/c23-18-4-2-1-3-17(18)22(28)25-16-7-9-26(10-8-16)13-21(27)24-12-15-5-6-19-20(11-15)30-14-29-19/h1-6,11,16H,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)=55.6394 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: 0.0388378  Sterimol/B1: 2.56397  Sterimol/B2: 3.38462  Sterimol/B3: 5.59285
  Sterimol/B4: 5.96594  Sterimol/L: 22.7767 
 
 Surface and Volume Properties
  Accessible surface: 715.319  Positive charged surface: 481.547  Negative charged surface: 233.772  Volume: 389
  Hydrophobic surface: 554.053  Hydrophilic surface: 161.266
 
 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:


MMs00403359
ASINEX-ZINC04910141