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COMGENEX-ZINC04172399

 MMsINC code: MMs01129977
Type: Neutral
Formula: C22H28FN3O2
SMILES:   Fc1cc(ccc1)C=1NC(=O)C2=C(N=1)CCN(C2)C(=O)CC(CC(C)(C)C)C
InChI:   InChI=1/C22H28FN3O2/c1-14(12-22(2,3)4)10-19(27)26-9-8-18-17(13-26)21(28)25-20(24-18)15-6-5-7-16(23)11-15/h5-7,11,14H,8-10,12-13H2,1-4H3,(H,24,25,28)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.483 g/mol  logS: -6.43566  SlogP: 3.6509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055538  Sterimol/B1: 3.43525  Sterimol/B2: 3.46881  Sterimol/B3: 4.6646
  Sterimol/B4: 6.0511  Sterimol/L: 20.0656 
 
 Surface and Volume Properties
  Accessible surface: 654.662  Positive charged surface: 420.382  Negative charged surface: 234.281  Volume: 377.75
  Hydrophobic surface: 497.98  Hydrophilic surface: 156.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.