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PUBCHEM-ZINC04756314

 MMsINC code: MMs03166542
Type: Neutral
Formula: C23H21FN4O
SMILES:   Fc1cc(ccc1)C(CC(=O)NCc1cccnc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C23H21FN4O/c1-16-5-4-10-28-21(15-27-23(16)28)20(18-7-2-8-19(24)11-18)12-22(29)26-14-17-6-3-9-25-13-17/h2-11,13,15,20H,12,14H2,1H3,(H,26,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3167 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: 0.101066  Sterimol/B1: 2.44671  Sterimol/B2: 3.17458  Sterimol/B3: 5.64836
  Sterimol/B4: 9.04288  Sterimol/L: 18.6564 
 
 Surface and Volume Properties
  Accessible surface: 669.722  Positive charged surface: 423.658  Negative charged surface: 246.063  Volume: 375
  Hydrophobic surface: 599.381  Hydrophilic surface: 70.341
 
 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.