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COMGENEX-ZINC04573204

 MMsINC code: MMs01148121
Type: Neutral
Formula: C24H22FN3O2
SMILES:   Fc1ccccc1NC(=O)CC(c1cc(OC)ccc1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C24H22FN3O2/c1-16-10-11-28-22(15-26-23(28)12-16)19(17-6-5-7-18(13-17)30-2)14-24(29)27-21-9-4-3-8-20(21)25/h3-13,15,19H,14H2,1-2H3,(H,27,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.457 g/mol  logS: -5.00024  SlogP: 5.0791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134174  Sterimol/B1: 3.27793  Sterimol/B2: 3.30237  Sterimol/B3: 5.98313
  Sterimol/B4: 8.2805  Sterimol/L: 18.3412 
 
 Surface and Volume Properties
  Accessible surface: 686.495  Positive charged surface: 429.117  Negative charged surface: 257.378  Volume: 386.375
  Hydrophobic surface: 628.483  Hydrophilic surface: 58.012
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.