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COMGENEX-ZINC06766853

 MMsINC code: MMs01202335
Type: Neutral
Formula: C22H27FN2O3
SMILES:   Fc1cc(ccc1)Cn1c(C(=O)N2CC(CCC2)C(OCC)=O)c(cc1C)C
InChI:   InChI=1/C22H27FN2O3/c1-4-28-22(27)18-8-6-10-24(14-18)21(26)20-15(2)11-16(3)25(20)13-17-7-5-9-19(23)12-17/h5,7,9,11-12,18H,4,6,8,10,13-14H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.467 g/mol  logS: -3.49615  SlogP: 3.97404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109288  Sterimol/B1: 3.98591  Sterimol/B2: 3.99357  Sterimol/B3: 4.72443
  Sterimol/B4: 7.57883  Sterimol/L: 16.4044 
 
 Surface and Volume Properties
  Accessible surface: 660.053  Positive charged surface: 420.924  Negative charged surface: 239.129  Volume: 380.5
  Hydrophobic surface: 576.629  Hydrophilic surface: 83.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.