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COMGENEX-ZINC06833424

 MMsINC code: MMs01212739
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)=299.569 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: 0.171429  Sterimol/B1: 2.16853  Sterimol/B2: 2.32916  Sterimol/B3: 5.81239
  Sterimol/B4: 8.41504  Sterimol/L: 13.5389 
 
 Surface and Volume Properties
  Accessible surface: 559.076  Positive charged surface: 385.005  Negative charged surface: 174.071  Volume: 341.5
  Hydrophobic surface: 495.299  Hydrophilic surface: 63.777
 
 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.