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PUBCHEM-ZINC00900601

 MMsINC code: MMs02742151
Type: Neutral
Formula: C23H25F2N5O
SMILES:   FC(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C)C(=O)Nc1ccc(N(C)C)cc1
InChI:   InChI=1/C23H25F2N5O/c1-14-4-6-15(7-5-14)19-12-20(21(24)25)30-22(28-19)18(13-26-30)23(31)27-16-8-10-17(11-9-16)29(2)3/h4-11,13,19-21,28H,12H2,1-3H3,(H,27,31)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.483 g/mol  logS: -4.84059  SlogP: 5.48382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382031  Sterimol/B1: 2.14179  Sterimol/B2: 3.27687  Sterimol/B3: 3.46589
  Sterimol/B4: 11.0508  Sterimol/L: 18.3032 
 
 Surface and Volume Properties
  Accessible surface: 705.279  Positive charged surface: 450.071  Negative charged surface: 255.208  Volume: 398.375
  Hydrophobic surface: 578.885  Hydrophilic surface: 126.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.