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COMGENEX-ZINC04756357

 MMsINC code: MMs01158278
Type: Neutral
Formula: C24H22FN3O
SMILES:   Fc1ccccc1NC(=O)CC(c1ccccc1C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C24H22FN3O/c1-16-11-12-28-22(15-26-23(28)13-16)19(18-8-4-3-7-17(18)2)14-24(29)27-21-10-6-5-9-20(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)=115.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.458 g/mol  logS: -5.42378  SlogP: 5.37892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14308  Sterimol/B1: 2.25265  Sterimol/B2: 4.35216  Sterimol/B3: 4.56755
  Sterimol/B4: 9.05431  Sterimol/L: 17.7398 
 
 Surface and Volume Properties
  Accessible surface: 652.12  Positive charged surface: 375.835  Negative charged surface: 276.285  Volume: 375.375
  Hydrophobic surface: 608.682  Hydrophilic surface: 43.438
 
 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.