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COMGENEX-ZINC06690723

 MMsINC code: MMs01186221
Type: Ionized
Formula: C21H21FN3O3-
SMILES:   Fc1ccccc1C(=O)NCCc1nc2cc(ccc2n1CC(C)C)C(=O)[O-]
InChI:   InChI=1/C21H22FN3O3/c1-13(2)12-25-18-8-7-14(21(27)28)11-17(18)24-19(25)9-10-23-20(26)15-5-3-4-6-16(15)22/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,26)(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.415 g/mol  logS: -4.76149  SlogP: 2.43377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046264  Sterimol/B1: 2.15102  Sterimol/B2: 2.87869  Sterimol/B3: 3.90744
  Sterimol/B4: 8.70487  Sterimol/L: 19.6629 
 
 Surface and Volume Properties
  Accessible surface: 635.827  Positive charged surface: 368.019  Negative charged surface: 267.808  Volume: 360.375
  Hydrophobic surface: 466.54  Hydrophilic surface: 169.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs01186220
COMGENEX-ZINC06690723