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COMGENEX-ZINC06777053

 MMsINC code: MMs01209337
Type: Neutral
Formula: C20H27FN2O3
SMILES:   Fc1ccccc1C(=O)N1C(COC12CC(CCC2)C)C(=O)NCCC
InChI:   InChI=1/C20H27FN2O3/c1-3-11-22-18(24)17-13-26-20(10-6-7-14(2)12-20)23(17)19(25)15-8-4-5-9-16(15)21/h4-5,8-9,14,17H,3,6-7,10-13H2,1-2H3,(H,22,24)/t14-,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=282.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.445 g/mol  logS: -4.75535  SlogP: 3.0993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133842  Sterimol/B1: 3.703  Sterimol/B2: 4.22229  Sterimol/B3: 5.09573
  Sterimol/B4: 6.93395  Sterimol/L: 15.2942 
 
 Surface and Volume Properties
  Accessible surface: 569.029  Positive charged surface: 396.624  Negative charged surface: 172.406  Volume: 342.5
  Hydrophobic surface: 489.408  Hydrophilic surface: 79.621
 
 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.