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ENAMINE-ZINC06657537

 MMsINC code: MMs01694718
Type: Neutral
Formula: C19H19FN4O2
SMILES:   Fc1ccc(cc1)CNC(=O)CN(C(=O)c1nc2n(c1)C=CC=C2)CC
InChI:   InChI=1/C19H19FN4O2/c1-2-23(13-18(25)21-11-14-6-8-15(20)9-7-14)19(26)16-12-24-10-4-3-5-17(24)22-16/h3-10,12H,2,11,13H2,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.385 g/mol  logS: -3.37144  SlogP: 2.5646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651773  Sterimol/B1: 2.28966  Sterimol/B2: 2.50745  Sterimol/B3: 4.38473
  Sterimol/B4: 11.3377  Sterimol/L: 14.7917 
 
 Surface and Volume Properties
  Accessible surface: 599.783  Positive charged surface: 347.117  Negative charged surface: 252.666  Volume: 331.875
  Hydrophobic surface: 484.442  Hydrophilic surface: 115.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.