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COMGENEX-ZINC06770146

 MMsINC code: MMs01203358
Type: Neutral
Formula: C21H28F2N2O3
SMILES:   Fc1cc(cc(F)c1)C(=O)N1C(COC12CC(CCC2)C)C(=O)NC(CC)C
InChI:   InChI=1/C21H28F2N2O3/c1-4-14(3)24-19(26)18-12-28-21(7-5-6-13(2)11-21)25(18)20(27)15-8-16(22)10-17(23)9-15/h8-10,13-14,18H,4-7,11-12H2,1-3H3,(H,24,26)/t13-,14-,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=344.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.462 g/mol  logS: -5.37754  SlogP: 3.6269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898749  Sterimol/B1: 2.91008  Sterimol/B2: 3.22823  Sterimol/B3: 5.17433
  Sterimol/B4: 8.20735  Sterimol/L: 15.0237 
 
 Surface and Volume Properties
  Accessible surface: 608.351  Positive charged surface: 398.085  Negative charged surface: 210.266  Volume: 362.125
  Hydrophobic surface: 496.893  Hydrophilic surface: 111.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.