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PUBCHEM-ZINC04630725

 MMsINC code: MMs03143306
Type: Neutral
Formula: C23H21FN4O
SMILES:   Fc1ccccc1C(CC(=O)NCc1ccncc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C23H21FN4O/c1-16-5-4-12-28-21(15-27-23(16)28)19(18-6-2-3-7-20(18)24)13-22(29)26-14-17-8-10-25-11-9-17/h2-12,15,19H,13-14H2,1H3,(H,26,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.446 g/mol  logS: -3.32231  SlogP: 4.4096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102779  Sterimol/B1: 2.62178  Sterimol/B2: 2.80355  Sterimol/B3: 5.68998
  Sterimol/B4: 9.05537  Sterimol/L: 18.1821 
 
 Surface and Volume Properties
  Accessible surface: 663.545  Positive charged surface: 425.919  Negative charged surface: 237.626  Volume: 373.625
  Hydrophobic surface: 594.456  Hydrophilic surface: 69.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.