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COMGENEX-ZINC06690012

 MMsINC code: MMs01185239
Type: Neutral
Formula: C21H20FN3O3
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)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.407 g/mol  logS: -4.64988  SlogP: 3.81937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750089  Sterimol/B1: 2.04535  Sterimol/B2: 4.89745  Sterimol/B3: 6.1697
  Sterimol/B4: 6.55262  Sterimol/L: 19.3736 
 
 Surface and Volume Properties
  Accessible surface: 643.876  Positive charged surface: 375.828  Negative charged surface: 268.047  Volume: 354.75
  Hydrophobic surface: 452.177  Hydrophilic surface: 191.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01185240
COMGENEX-ZINC06690012