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NIH-ZINC06577741

 MMsINC code: MMs02542065
Type: Neutral
Formula: C24H22F2N6O
SMILES:   FC(F)C=1n2ncc(c2N=C(C=1)c1ccc(cc1)C)C(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C24H22F2N6O/c1-16-5-7-17(8-6-16)19-14-20(22(25)26)32-23(29-19)18(15-28-32)24(33)31-12-10-30(11-13-31)21-4-2-3-9-27-21/h2-9,14-15,22H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.477 g/mol  logS: -4.93582  SlogP: 4.20922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101627  Sterimol/B1: 2.36683  Sterimol/B2: 4.63773  Sterimol/B3: 5.1408
  Sterimol/B4: 10.8082  Sterimol/L: 17.8026 
 
 Surface and Volume Properties
  Accessible surface: 714.327  Positive charged surface: 434.711  Negative charged surface: 279.616  Volume: 407.625
  Hydrophobic surface: 567.522  Hydrophilic surface: 146.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.