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COMGENEX-ZINC04922988

 MMsINC code: MMs01169335
Type: Neutral
Formula: C16H18FN3O4
SMILES:   Fc1ccc(cc1)C(=O)N(CC(=O)Nc1noc(c1)C)CCOC
InChI:   InChI=1/C16H18FN3O4/c1-11-9-14(19-24-11)18-15(21)10-20(7-8-23-2)16(22)12-3-5-13(17)6-4-12/h3-6,9H,7-8,10H2,1-2H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.335 g/mol  logS: -3.13007  SlogP: 1.84942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865504  Sterimol/B1: 2.77293  Sterimol/B2: 4.00134  Sterimol/B3: 4.8466
  Sterimol/B4: 8.20601  Sterimol/L: 16.036 
 
 Surface and Volume Properties
  Accessible surface: 578.329  Positive charged surface: 360.675  Negative charged surface: 217.654  Volume: 302
  Hydrophobic surface: 477.349  Hydrophilic surface: 100.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.