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COMGENEX-ZINC06833325

 MMsINC code: MMs01212618
Type: Neutral
Formula: C20H27FN2O3
SMILES:   Fc1cc(ccc1)C(=O)N1C(COC12CCCCC2)C(=O)NCC(C)C
InChI:   InChI=1/C20H27FN2O3/c1-14(2)12-22-18(24)17-13-26-20(9-4-3-5-10-20)23(17)19(25)15-7-6-8-16(21)11-15/h6-8,11,14,17H,3-5,9-10,12-13H2,1-2H3,(H,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=277.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.445 g/mol  logS: -4.4419  SlogP: 3.0993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885736  Sterimol/B1: 2.65597  Sterimol/B2: 3.64692  Sterimol/B3: 4.06498
  Sterimol/B4: 8.57672  Sterimol/L: 15.3288 
 
 Surface and Volume Properties
  Accessible surface: 562.998  Positive charged surface: 386.166  Negative charged surface: 176.832  Volume: 340.5
  Hydrophobic surface: 489.33  Hydrophilic surface: 73.668
 
 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.