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CHEMBRIDGE-ZINC02857617

 MMsINC code: MMs00727804
Type: Ionized
Formula: C21H25FN3O3+
SMILES:   Fc1cc(ccc1)C[NH+]1CCN(CC1)C(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C21H24FN3O3/c1-2-28-20(26)17-6-8-19(9-7-17)23-21(27)25-12-10-24(11-13-25)15-16-4-3-5-18(22)14-16/h3-9,14H,2,10-13,15H2,1H3,(H,23,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.447 g/mol  logS: -4.11636  SlogP: 2.2014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455711  Sterimol/B1: 2.4362  Sterimol/B2: 4.30826  Sterimol/B3: 5.16942
  Sterimol/B4: 5.47008  Sterimol/L: 21.8237 
 
 Surface and Volume Properties
  Accessible surface: 691.754  Positive charged surface: 463.059  Negative charged surface: 228.695  Volume: 372.125
  Hydrophobic surface: 571.676  Hydrophilic surface: 120.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00727803
CHEMBRIDGE-ZINC02857617