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CHEMBLOCK-ZINC04451292

 MMsINC code: MMs00551334
Type: Neutral
Formula: C17H23FN2O2
SMILES:   Fc1ccccc1NC(OCC1C2N(CCC1)CCCC2)=O
InChI:   InChI=1/C17H23FN2O2/c18-14-7-1-2-8-15(14)19-17(21)22-12-13-6-5-11-20-10-4-3-9-16(13)20/h1-2,7-8,13,16H,3-6,9-12H2,(H,19,21)/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.381 g/mol  logS: -3.23952  SlogP: 3.6387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523148  Sterimol/B1: 2.395  Sterimol/B2: 3.86903  Sterimol/B3: 4.9614
  Sterimol/B4: 6.07358  Sterimol/L: 17.0172 
 
 Surface and Volume Properties
  Accessible surface: 555.555  Positive charged surface: 398.165  Negative charged surface: 157.389  Volume: 295.625
  Hydrophobic surface: 501.46  Hydrophilic surface: 54.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00551335
CHEMBLOCK-ZINC04451292