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IBS-ZINC05459499

 MMsINC code: MMs01950407
Type: Tautomer
Formula: C23H20FN3
SMILES:   Fc1ccc(cc1)C1Nc2n(c3c(n2)cccc3)C(C1)c1ccc(cc1)C
InChI:   InChI=1/C23H20FN3/c1-15-6-8-17(9-7-15)22-14-20(16-10-12-18(24)13-11-16)26-23-25-19-4-2-3-5-21(19)27(22)23/h2-13,20,22H,14H2,1H3,(H,25,26)/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.432 g/mol  logS: -6.7521  SlogP: 5.82112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116212  Sterimol/B1: 2.49113  Sterimol/B2: 3.20594  Sterimol/B3: 4.77106
  Sterimol/B4: 10.2628  Sterimol/L: 15.3985 
 
 Surface and Volume Properties
  Accessible surface: 610.644  Positive charged surface: 345.431  Negative charged surface: 265.213  Volume: 348
  Hydrophobic surface: 555.284  Hydrophilic surface: 55.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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MMs01950406
IBS-ZINC05459499