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CHEMDIV-ZINC06867886

 MMsINC code: MMs01049224
Type: Neutral
Formula: C21H25FN6O
SMILES:   Fc1ccc(cc1)CNC(=O)CCc1n2N=C(N3CCC(CC3)C)C=Cc2nn1
InChI:   InChI=1/C21H25FN6O/c1-15-10-12-27(13-11-15)20-7-6-18-24-25-19(28(18)26-20)8-9-21(29)23-14-16-2-4-17(22)5-3-16/h2-7,15H,8-14H2,1H3,(H,23,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.47 g/mol  logS: -3.86429  SlogP: 2.85287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05947  Sterimol/B1: 2.41337  Sterimol/B2: 3.11728  Sterimol/B3: 4.83291
  Sterimol/B4: 9.67972  Sterimol/L: 18.8855 
 
 Surface and Volume Properties
  Accessible surface: 697.318  Positive charged surface: 449.642  Negative charged surface: 247.676  Volume: 376.875
  Hydrophobic surface: 550.7  Hydrophilic surface: 146.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.