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IBS-ZINC06665205

 MMsINC code: MMs01964244
Type: Neutral
Formula: C23H23FN4O2
SMILES:   Fc1ccccc1C(=O)Nc1n(CCOC)c(C)c(C)c1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H23FN4O2/c1-14-15(2)28(12-13-30-3)22(27-23(29)16-8-4-5-9-17(16)24)20(14)21-25-18-10-6-7-11-19(18)26-21/h4-11H,12-13H2,1-3H3,(H,25,26)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.461 g/mol  logS: -6.0202  SlogP: 4.95244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743991  Sterimol/B1: 2.29034  Sterimol/B2: 3.65712  Sterimol/B3: 3.65797
  Sterimol/B4: 12.2882  Sterimol/L: 17.4239 
 
 Surface and Volume Properties
  Accessible surface: 680.153  Positive charged surface: 423.95  Negative charged surface: 256.203  Volume: 389.75
  Hydrophobic surface: 625.519  Hydrophilic surface: 54.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.