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COMGENEX-ZINC06713826

 MMsINC code: MMs01192542
Type: Neutral
Formula: C22H25FN2O2
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCOC)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C22H25FN2O2/c1-3-25-15-20(18-9-4-5-10-21(18)25)19(14-22(26)24-11-12-27-2)16-7-6-8-17(23)13-16/h4-10,13,15,19H,3,11-12,14H2,1-2H3,(H,24,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.452 g/mol  logS: -4.0656  SlogP: 4.3513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200402  Sterimol/B1: 2.34846  Sterimol/B2: 3.02827  Sterimol/B3: 8.18438
  Sterimol/B4: 9.54239  Sterimol/L: 16.3477 
 
 Surface and Volume Properties
  Accessible surface: 668.776  Positive charged surface: 461.747  Negative charged surface: 202.982  Volume: 368.125
  Hydrophobic surface: 601.885  Hydrophilic surface: 66.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.