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COMGENEX-ZINC06690012

 MMsINC code: MMs01185240
Type: Ionized
Formula: C21H19FN3O3-
SMILES:   Fc1ccccc1CC(=O)NC(C)c1nc2cc(ccc2n1C1CC1)C(=O)[O-]
InChI:   InChI=1/C21H20FN3O3/c1-12(23-19(26)11-13-4-2-3-5-16(13)22)20-24-17-10-14(21(27)28)6-9-18(17)25(20)15-7-8-15/h2-6,9-10,12,15H,7-8,11H2,1H3,(H,23,26)(H,27,28)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.399 g/mol  logS: -4.91033  SlogP: 2.48467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162959  Sterimol/B1: 2.3947  Sterimol/B2: 3.08644  Sterimol/B3: 6.37801
  Sterimol/B4: 8.57702  Sterimol/L: 16.4431 
 
 Surface and Volume Properties
  Accessible surface: 646.737  Positive charged surface: 351.11  Negative charged surface: 295.627  Volume: 354.5
  Hydrophobic surface: 464.27  Hydrophilic surface: 182.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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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Parent related molecule:


MMs01185239
COMGENEX-ZINC06690012