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ENAMINE-ZINC03571633

 MMsINC code: MMs01514085
Type: Neutral
Formula: C24H26FN2O3+
SMILES:   Fc1ccc(NC(=O)C([NH+](Cc2cccc(OC)c2OC)C)c2ccccc2)cc1
InChI:   InChI=1/C24H25FN2O3/c1-27(16-18-10-7-11-21(29-2)23(18)30-3)22(17-8-5-4-6-9-17)24(28)26-20-14-12-19(25)13-15-20/h4-15,22H,16H2,1-3H3,(H,26,28)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.481 g/mol  logS: -5.39201  SlogP: 3.5995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162551  Sterimol/B1: 2.45763  Sterimol/B2: 4.06781  Sterimol/B3: 6.88801
  Sterimol/B4: 7.84224  Sterimol/L: 17.8012 
 
 Surface and Volume Properties
  Accessible surface: 686.08  Positive charged surface: 458.162  Negative charged surface: 227.918  Volume: 407.875
  Hydrophobic surface: 642.166  Hydrophilic surface: 43.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01514086
ENAMINE-ZINC03571633