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COMGENEX-ZINC06721998

 MMsINC code: MMs01192657
Type: Ionized
Formula: C20H17FN3O3-
SMILES:   Fc1cc(ccc1)C(=O)NCCc1nc2cc(ccc2n1C1CC1)C(=O)[O-]
InChI:   InChI=1/C20H18FN3O3/c21-14-3-1-2-12(10-14)19(25)22-9-8-18-23-16-11-13(20(26)27)4-7-17(16)24(18)15-5-6-15/h1-4,7,10-11,15H,5-6,8-9H2,(H,22,25)(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.372 g/mol  logS: -4.58312  SlogP: 1.94177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384269  Sterimol/B1: 2.18379  Sterimol/B2: 4.59623  Sterimol/B3: 4.6106
  Sterimol/B4: 5.33132  Sterimol/L: 19.5685 
 
 Surface and Volume Properties
  Accessible surface: 612.475  Positive charged surface: 332.831  Negative charged surface: 279.644  Volume: 335.5
  Hydrophobic surface: 437.508  Hydrophilic surface: 174.967
 
 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:


MMs01192656
COMGENEX-ZINC06721998