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COMGENEX-ZINC04382595

 MMsINC code: MMs01135936
Type: Neutral
Formula: C24H22FN3O
SMILES:   Fc1ccccc1C(CC(=O)Nc1ccc(cc1)C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C24H22FN3O/c1-16-7-9-18(10-8-16)27-24(29)14-20(19-5-3-4-6-21(19)25)22-15-26-23-13-17(2)11-12-28(22)23/h3-13,15,20H,14H2,1-2H3,(H,27,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6804 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: 0.109419  Sterimol/B1: 2.90961  Sterimol/B2: 3.00187  Sterimol/B3: 5.61148
  Sterimol/B4: 7.19063  Sterimol/L: 19.5371 
 
 Surface and Volume Properties
  Accessible surface: 679.484  Positive charged surface: 395.862  Negative charged surface: 283.621  Volume: 376.5
  Hydrophobic surface: 630.37  Hydrophilic surface: 49.114
 
 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.