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CHEMDIV-ZINC02914904

 MMsINC code: MMs00890184
Type: Neutral
Formula: C24H20FN3O2
SMILES:   Fc1ccc(cc1)C=1Nc2n(c3c(n2)cccc3)C(C=1)c1cccc(OC)c1OC
InChI:   InChI=1/C24H20FN3O2/c1-29-22-9-5-6-17(23(22)30-2)21-14-19(15-10-12-16(25)13-11-15)27-24-26-18-7-3-4-8-20(18)28(21)24/h3-14,21H,1-2H3,(H,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.441 g/mol  logS: -6.74854  SlogP: 5.3441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164906  Sterimol/B1: 2.23328  Sterimol/B2: 4.03472  Sterimol/B3: 5.91462
  Sterimol/B4: 10.8285  Sterimol/L: 15.881 
 
 Surface and Volume Properties
  Accessible surface: 646.363  Positive charged surface: 394.813  Negative charged surface: 251.549  Volume: 376.125
  Hydrophobic surface: 581.619  Hydrophilic surface: 64.744
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.