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ENAMINE-ZINC05111490

 MMsINC code: MMs01587543
Type: Neutral
Formula: C23H18FN5O2
SMILES:   Fc1ccc(cc1)C(=O)\N=C\1/N(C=2N=C3N(C=CC=C3C)C(=O)C=2C=C/1C#N)
C(C)C
InChI:   InChI=1/C23H18FN5O2/c1-13(2)29-20(27-22(30)15-6-8-17(24)9-7-15)16(12-25)11-18-21(29)26-19-14(3)5-4-10-28(19)23(18)31/h4-11,13H,1-3H3/b27-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.428 g/mol  logS: -6.17672  SlogP: 3.46428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112391  Sterimol/B1: 3.79575  Sterimol/B2: 3.90812  Sterimol/B3: 4.93254
  Sterimol/B4: 6.97341  Sterimol/L: 16.8402 
 
 Surface and Volume Properties
  Accessible surface: 622.776  Positive charged surface: 329.416  Negative charged surface: 293.361  Volume: 375
  Hydrophobic surface: 462.309  Hydrophilic surface: 160.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.