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COMGENEX-ZINC06777333

 MMsINC code: MMs01209672
Type: Neutral
Formula: C20H27FN2O3
SMILES:   Fc1ccc(cc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NCCC
InChI:   InChI=1/C20H27FN2O3/c1-3-12-22-18(24)17-13-26-20(10-8-14(2)9-11-20)23(17)19(25)15-4-6-16(21)7-5-15/h4-7,14,17H,3,8-13H2,1-2H3,(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)=220.314 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: 0.103535  Sterimol/B1: 3.02826  Sterimol/B2: 4.55709  Sterimol/B3: 4.64065
  Sterimol/B4: 6.39189  Sterimol/L: 15.9348 
 
 Surface and Volume Properties
  Accessible surface: 575.858  Positive charged surface: 397.812  Negative charged surface: 178.046  Volume: 343.125
  Hydrophobic surface: 499.036  Hydrophilic surface: 76.822
 
 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.