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CHEMDIV-ZINC06737617

 MMsINC code: MMs01005862
Type: Neutral
Formula: C19H21FN4O
SMILES:   Fc1cc(C)c(NC(=O)CCc2nc3cccnc3n2CCC)cc1
InChI:   InChI=1/C19H21FN4O/c1-3-11-24-17(22-16-5-4-10-21-19(16)24)8-9-18(25)23-15-7-6-14(20)12-13(15)2/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.402 g/mol  logS: -4.40714  SlogP: 4.12649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907817  Sterimol/B1: 2.21349  Sterimol/B2: 4.31191  Sterimol/B3: 4.41932
  Sterimol/B4: 9.0797  Sterimol/L: 18.0489 
 
 Surface and Volume Properties
  Accessible surface: 627.511  Positive charged surface: 405.065  Negative charged surface: 222.446  Volume: 328.375
  Hydrophobic surface: 540.66  Hydrophilic surface: 86.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.