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CHEMDIV-ZINC06939972

 MMsINC code: MMs01065847
Type: Neutral
Formula: C23H21FN4O
SMILES:   Fc1ccc(-n2ncc(C(=O)NCC(C)c3ccccc3)c2-n2cccc2)cc1
InChI:   InChI=1/C23H21FN4O/c1-17(18-7-3-2-4-8-18)15-25-22(29)21-16-26-28(20-11-9-19(24)10-12-20)23(21)27-13-5-6-14-27/h2-14,16-17H,15H2,1H3,(H,25,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.446 g/mol  logS: -4.48339  SlogP: 4.3356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382282  Sterimol/B1: 2.33334  Sterimol/B2: 2.41396  Sterimol/B3: 4.62804
  Sterimol/B4: 7.88769  Sterimol/L: 20.1864 
 
 Surface and Volume Properties
  Accessible surface: 661.698  Positive charged surface: 368.345  Negative charged surface: 293.353  Volume: 375
  Hydrophobic surface: 578.509  Hydrophilic surface: 83.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.