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COMGENEX-ZINC06709916

 MMsINC code: MMs01190724
Type: Neutral
Formula: C24H26FN3O
SMILES:   Fc1ccc(cc1)Cn1c2c(CCCC2)c(C)c1C(=O)NCCc1ncccc1
InChI:   InChI=1/C24H26FN3O/c1-17-21-7-2-3-8-22(21)28(16-18-9-11-19(25)12-10-18)23(17)24(29)27-15-13-20-6-4-5-14-26-20/h4-6,9-12,14H,2-3,7-8,13,15-16H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.49 g/mol  logS: -4.05747  SlogP: 4.49653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764819  Sterimol/B1: 2.11787  Sterimol/B2: 2.45538  Sterimol/B3: 5.64067
  Sterimol/B4: 9.90255  Sterimol/L: 17.7896 
 
 Surface and Volume Properties
  Accessible surface: 681.856  Positive charged surface: 451.812  Negative charged surface: 230.044  Volume: 390.875
  Hydrophobic surface: 631.944  Hydrophilic surface: 49.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.