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CHEMDIV-ZINC02921797

 MMsINC code: MMs00891438
Type: Tautomer
Formula: C23H20FN5
SMILES:   Fc1ccccc1-c1nc(N2CCN(CC2)c2ncccc2)c2c(n1)cccc2
InChI:   InChI=1/C23H20FN5/c24-19-9-3-1-7-17(19)22-26-20-10-4-2-8-18(20)23(27-22)29-15-13-28(14-16-29)21-11-5-6-12-25-21/h1-12H,13-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.446 g/mol  logS: -6.27744  SlogP: 4.1575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554987  Sterimol/B1: 2.46494  Sterimol/B2: 3.4017  Sterimol/B3: 3.81474
  Sterimol/B4: 10.7631  Sterimol/L: 18.0793 
 
 Surface and Volume Properties
  Accessible surface: 643.124  Positive charged surface: 417.631  Negative charged surface: 216.79  Volume: 365.5
  Hydrophobic surface: 586.516  Hydrophilic surface: 56.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00891437
CHEMDIV-ZINC02921797