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CHEMDIV-ZINC04921412

 MMsINC code: MMs00967840
Type: Neutral
Formula: C18H23FN4O2
SMILES:   Fc1ccccc1-c1nc(on1)CCC(=O)NCCCN1CCCC1
InChI:   InChI=1/C18H23FN4O2/c19-15-7-2-1-6-14(15)18-21-17(25-22-18)9-8-16(24)20-10-5-13-23-11-3-4-12-23/h1-2,6-7H,3-5,8-13H2,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.406 g/mol  logS: -4.22027  SlogP: 2.41037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228344  Sterimol/B1: 2.25363  Sterimol/B2: 2.25712  Sterimol/B3: 4.3841
  Sterimol/B4: 6.46202  Sterimol/L: 21.9489 
 
 Surface and Volume Properties
  Accessible surface: 653.821  Positive charged surface: 452.316  Negative charged surface: 201.505  Volume: 333.375
  Hydrophobic surface: 556.985  Hydrophilic surface: 96.836
 
 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


MMs00967841
CHEMDIV-ZINC04921412