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COMGENEX-ZINC04157228

 MMsINC code: MMs01129676
Type: Neutral
Formula: C24H22FN3O
SMILES:   Fc1ccccc1C(CC(=O)Nc1ccc(cc1)C)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C24H22FN3O/c1-16-9-11-18(12-10-16)27-23(29)14-20(19-7-3-4-8-21(19)25)22-15-26-24-17(2)6-5-13-28(22)24/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)=93.7634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.458 g/mol  logS: -5.11033  SlogP: 5.37892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10816  Sterimol/B1: 3.28819  Sterimol/B2: 4.00195  Sterimol/B3: 5.21167
  Sterimol/B4: 6.75351  Sterimol/L: 19.1879 
 
 Surface and Volume Properties
  Accessible surface: 679.062  Positive charged surface: 399.524  Negative charged surface: 279.538  Volume: 378
  Hydrophobic surface: 635.952  Hydrophilic surface: 43.11
 
 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.