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COMGENEX-ZINC04754295

 MMsINC code: MMs01158040
Type: Neutral
Formula: C24H27FN3O3+
SMILES:   Fc1ccccc1C(CC(=O)N1CCC(CC1)C(OCC)=O)c1n2c([nH+]c1)C=CC=C2
InChI:   InChI=1/C24H26FN3O3/c1-2-31-24(30)17-10-13-27(14-11-17)23(29)15-19(18-7-3-4-8-20(18)25)21-16-26-22-9-5-6-12-28(21)22/h3-9,12,16-17,19H,2,10-11,13-15H2,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.496 g/mol  logS: -3.70946  SlogP: 3.2625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146492  Sterimol/B1: 2.32886  Sterimol/B2: 2.71074  Sterimol/B3: 6.87273
  Sterimol/B4: 7.86047  Sterimol/L: 19.1118 
 
 Surface and Volume Properties
  Accessible surface: 704.824  Positive charged surface: 497.88  Negative charged surface: 206.944  Volume: 410.375
  Hydrophobic surface: 558.97  Hydrophilic surface: 145.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01158041
COMGENEX-ZINC04754295