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COMGENEX-ZINC04423964

 MMsINC code: MMs01139006
Type: Neutral
Formula: C25H22FN3O2
SMILES:   Fc1cc(NC(=O)NCc2c3c(ccnc3)c(cc2)-c2ccc(OCC)cc2)ccc1
InChI:   InChI=1/C25H22FN3O2/c1-2-31-21-9-6-17(7-10-21)22-11-8-18(24-16-27-13-12-23(22)24)15-28-25(30)29-20-5-3-4-19(26)14-20/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)=94.2811 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: 0.0542395  Sterimol/B1: 3.50301  Sterimol/B2: 3.50346  Sterimol/B3: 5.12179
  Sterimol/B4: 5.80162  Sterimol/L: 23.1958 
 
 Surface and Volume Properties
  Accessible surface: 718.443  Positive charged surface: 440.105  Negative charged surface: 266.226  Volume: 394.625
  Hydrophobic surface: 606.29  Hydrophilic surface: 112.153
 
 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.