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COMGENEX-ZINC06690720

 MMsINC code: MMs01186214
Type: Neutral
Formula: C21H20FN3O3
SMILES:   Fc1cc(ccc1)C(=O)N1CCCC1c1nc2cc(ccc2n1CC)C(O)=O
InChI:   InChI=1/C21H20FN3O3/c1-2-24-17-9-8-14(21(27)28)12-16(17)23-19(24)18-7-4-10-25(18)20(26)13-5-3-6-15(22)11-13/h3,5-6,8-9,11-12,18H,2,4,7,10H2,1H3,(H,27,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.407 g/mol  logS: -4.48242  SlogP: 4.2327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217204  Sterimol/B1: 2.12164  Sterimol/B2: 2.4369  Sterimol/B3: 7.30704
  Sterimol/B4: 8.2234  Sterimol/L: 15.5912 
 
 Surface and Volume Properties
  Accessible surface: 618.112  Positive charged surface: 368.869  Negative charged surface: 249.243  Volume: 350.125
  Hydrophobic surface: 468.111  Hydrophilic surface: 150.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01186215
COMGENEX-ZINC06690720