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COMGENEX-ZINC06777331

 MMsINC code: MMs01209670
Type: Neutral
Formula: C20H25FN2O3
SMILES:   Fc1ccc(cc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NC1CC1
InChI:   InChI=1/C20H25FN2O3/c1-13-8-10-20(11-9-13)23(19(25)14-2-4-15(21)5-3-14)17(12-26-20)18(24)22-16-6-7-16/h2-5,13,16-17H,6-12H2,1H3,(H,22,24)/t13-,17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=284.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.429 g/mol  logS: -4.77875  SlogP: 2.8517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105409  Sterimol/B1: 3.27251  Sterimol/B2: 4.37111  Sterimol/B3: 4.65508
  Sterimol/B4: 6.54321  Sterimol/L: 14.3492 
 
 Surface and Volume Properties
  Accessible surface: 557.296  Positive charged surface: 367.214  Negative charged surface: 190.082  Volume: 337.75
  Hydrophobic surface: 466.53  Hydrophilic surface: 90.766
 
 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.