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COMGENEX-ZINC04806730

 MMsINC code: MMs01163404
Type: Neutral
Formula: C25H22FN3O2
SMILES:   Fc1cc(ccc1)-c1c2c(cncc2)c(cc1)CNC(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C25H22FN3O2/c1-2-31-21-9-7-20(8-10-21)29-25(30)28-15-18-6-11-22(17-4-3-5-19(26)14-17)23-12-13-27-16-24(18)23/h3-14,16H,2,15H2,1H3,(H2,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.468 g/mol  logS: -6.91478  SlogP: 6.0277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380998  Sterimol/B1: 4.03004  Sterimol/B2: 4.04596  Sterimol/B3: 4.11072
  Sterimol/B4: 5.59821  Sterimol/L: 23.6055 
 
 Surface and Volume Properties
  Accessible surface: 716.562  Positive charged surface: 440.9  Negative charged surface: 263.76  Volume: 395.875
  Hydrophobic surface: 605.129  Hydrophilic surface: 111.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.