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ASINEX-ZINC04967752

 MMsINC code: MMs00416628
Type: Neutral
Formula: C19H23FN4O
SMILES:   Fc1ccccc1CNC(=O)C1CCCN(C1)c1nc(cc(n1)C)C
InChI:   InChI=1/C19H23FN4O/c1-13-10-14(2)23-19(22-13)24-9-5-7-16(12-24)18(25)21-11-15-6-3-4-8-17(15)20/h3-4,6,8,10,16H,5,7,9,11-12H2,1-2H3,(H,21,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.418 g/mol  logS: -3.98798  SlogP: 3.03174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668969  Sterimol/B1: 2.10832  Sterimol/B2: 2.22067  Sterimol/B3: 4.76976
  Sterimol/B4: 9.25358  Sterimol/L: 16.572 
 
 Surface and Volume Properties
  Accessible surface: 620.632  Positive charged surface: 422.393  Negative charged surface: 198.238  Volume: 334.625
  Hydrophobic surface: 555.86  Hydrophilic surface: 64.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.