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COMGENEX-ZINC06690374

 MMsINC code: MMs01185727
Type: Neutral
Formula: C21H20FN3O3
SMILES:   Fc1cc(ccc1)C(=O)NC(C)c1nc2cc(ccc2n1CC1CC1)C(O)=O
InChI:   InChI=1/C21H20FN3O3/c1-12(23-20(26)14-3-2-4-16(22)9-14)19-24-17-10-15(21(27)28)7-8-18(17)25(19)11-13-5-6-13/h2-4,7-10,12-13H,5-6,11H2,1H3,(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)=60.1502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.407 g/mol  logS: -4.66474  SlogP: 4.1365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124564  Sterimol/B1: 1.969  Sterimol/B2: 5.89535  Sterimol/B3: 6.76006
  Sterimol/B4: 7.20522  Sterimol/L: 17.1269 
 
 Surface and Volume Properties
  Accessible surface: 644.079  Positive charged surface: 359.935  Negative charged surface: 284.144  Volume: 354.25
  Hydrophobic surface: 444.206  Hydrophilic surface: 199.873
 
 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


MMs01185728
COMGENEX-ZINC06690374