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ASINEX-ZINC04476629

 MMsINC code: MMs00340102
Type: Tautomer
Formula: C19H26FN5
SMILES:   Fc1ccc(cc1)C(N1CCCCC1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C19H26FN5/c20-16-11-9-15(10-12-16)18(24-13-5-2-6-14-24)19-21-22-23-25(19)17-7-3-1-4-8-17/h9-12,17-18H,1-8,13-14H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.45 g/mol  logS: -3.22091  SlogP: 4.0837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154307  Sterimol/B1: 2.64555  Sterimol/B2: 4.65027  Sterimol/B3: 5.96615
  Sterimol/B4: 7.85646  Sterimol/L: 13.5292 
 
 Surface and Volume Properties
  Accessible surface: 572.75  Positive charged surface: 370.879  Negative charged surface: 169.001  Volume: 336.375
  Hydrophobic surface: 546.944  Hydrophilic surface: 25.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00340101
ASINEX-ZINC04476629