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CHEMDIV-ZINC02326059

 MMsINC code: MMs00873860
Type: Neutral
Formula: C23H24FN5O2
SMILES:   Fc1ccccc1Cn1c2c(nc1CN(Cc1ccccc1)C)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C23H24FN5O2/c1-26(13-16-9-5-4-6-10-16)15-19-25-21-20(22(30)28(3)23(31)27(21)2)29(19)14-17-11-7-8-12-18(17)24/h4-12H,13-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.476 g/mol  logS: -4.22238  SlogP: 4.1435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165408  Sterimol/B1: 2.36643  Sterimol/B2: 2.37412  Sterimol/B3: 6.38603
  Sterimol/B4: 10.8428  Sterimol/L: 16.2201 
 
 Surface and Volume Properties
  Accessible surface: 664.974  Positive charged surface: 462.825  Negative charged surface: 202.149  Volume: 395.875
  Hydrophobic surface: 572.142  Hydrophilic surface: 92.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00873861
CHEMDIV-ZINC02326059