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COMGENEX-ZINC04929256

 MMsINC code: MMs01170760
Type: Neutral
Formula: C24H27FN4O2
SMILES:   Fc1cc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CCC(=O)NC(CC)C)ccc1
InChI:   InChI=1/C24H27FN4O2/c1-4-16(2)26-21(30)13-14-22(31)27-24-23(18-9-6-5-7-10-18)17(3)28-29(24)20-12-8-11-19(25)15-20/h5-12,15-16H,4,13-14H2,1-3H3,(H,26,30)(H,27,31)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.504 g/mol  logS: -5.87949  SlogP: 4.62022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554315  Sterimol/B1: 3.14902  Sterimol/B2: 4.23784  Sterimol/B3: 6.39349
  Sterimol/B4: 7.83485  Sterimol/L: 17.662 
 
 Surface and Volume Properties
  Accessible surface: 734.515  Positive charged surface: 446.233  Negative charged surface: 288.283  Volume: 415.125
  Hydrophobic surface: 617.297  Hydrophilic surface: 117.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.