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COMGENEX-ZINC06833426

 MMsINC code: MMs01212741
Type: Neutral
Formula: C20H27FN2O3
SMILES:   Fc1cc(ccc1)C(=O)N1C(COC12CCCCC2)C(=O)NC(CC)C
InChI:   InChI=1/C20H27FN2O3/c1-3-14(2)22-18(24)17-13-26-20(10-5-4-6-11-20)23(17)19(25)15-8-7-9-16(21)12-15/h7-9,12,14,17H,3-6,10-11,13H2,1-2H3,(H,22,24)/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=269.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.445 g/mol  logS: -4.56734  SlogP: 3.2418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147596  Sterimol/B1: 2.66607  Sterimol/B2: 4.70375  Sterimol/B3: 5.3207
  Sterimol/B4: 6.1742  Sterimol/L: 14.119 
 
 Surface and Volume Properties
  Accessible surface: 547.182  Positive charged surface: 382.387  Negative charged surface: 164.795  Volume: 340.5
  Hydrophobic surface: 481.713  Hydrophilic surface: 65.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.