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ASINEX-ZINC04370917

 MMsINC code: MMs00327759
Type: Neutral
Formula: C19H23FN6O3
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1NCCN1CCOCC1)N(C)C(=O)NC2=O
InChI:   InChI=1/C19H23FN6O3/c1-24-16-15(17(27)23-19(24)28)26(12-13-2-4-14(20)5-3-13)18(22-16)21-6-7-25-8-10-29-11-9-25/h2-5H,6-12H2,1H3,(H,21,22)(H,23,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.43 g/mol  logS: -3.44477  SlogP: 1.3806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665824  Sterimol/B1: 2.45515  Sterimol/B2: 2.57193  Sterimol/B3: 4.89617
  Sterimol/B4: 10.8546  Sterimol/L: 15.7317 
 
 Surface and Volume Properties
  Accessible surface: 654.243  Positive charged surface: 481.293  Negative charged surface: 172.95  Volume: 360.875
  Hydrophobic surface: 492.185  Hydrophilic surface: 162.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00327760
ASINEX-ZINC04370917