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COMGENEX-ZINC06833582

 MMsINC code: MMs01212887
Type: Neutral
Formula: C20H27FN2O3
SMILES:   Fc1ccccc1C(=O)N1C(COC12CC(CCC2)C)C(=O)NC(C)C
InChI:   InChI=1/C20H27FN2O3/c1-13(2)22-18(24)17-12-26-20(10-6-7-14(3)11-20)23(17)19(25)15-8-4-5-9-16(15)21/h4-5,8-9,13-14,17H,6-7,10-12H2,1-3H3,(H,22,24)/t14-,17+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=360.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.445 g/mol  logS: -4.88079  SlogP: 3.0977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139683  Sterimol/B1: 2.21642  Sterimol/B2: 2.43597  Sterimol/B3: 6.47009
  Sterimol/B4: 8.34922  Sterimol/L: 14.9482 
 
 Surface and Volume Properties
  Accessible surface: 579.611  Positive charged surface: 394.369  Negative charged surface: 185.242  Volume: 341.625
  Hydrophobic surface: 470.739  Hydrophilic surface: 108.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.