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COMGENEX-ZINC04720176

 MMsINC code: MMs01155369
Type: Neutral
Formula: C24H22FN3O
SMILES:   Fc1ccc(cc1)CNC(=O)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C24H22FN3O/c1-17-6-5-13-28-22(16-27-24(17)28)21(19-7-3-2-4-8-19)14-23(29)26-15-18-9-11-20(25)12-10-18/h2-13,16,21H,14-15H2,1H3,(H,26,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.458 g/mol  logS: -4.58045  SlogP: 5.0146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955891  Sterimol/B1: 2.42789  Sterimol/B2: 2.83081  Sterimol/B3: 5.67537
  Sterimol/B4: 9.20717  Sterimol/L: 18.9422 
 
 Surface and Volume Properties
  Accessible surface: 678.934  Positive charged surface: 398.27  Negative charged surface: 280.664  Volume: 379
  Hydrophobic surface: 625.931  Hydrophilic surface: 53.003
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.