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KEYORGANICS-ZINC04089329

 MMsINC code: MMs02121884
Type: Neutral
Formula: C16H19FN4O
SMILES:   Fc1ccc(cc1)-c1nc(ncc1CCN1CCOCC1)N
InChI:   InChI=1/C16H19FN4O/c17-14-3-1-12(2-4-14)15-13(11-19-16(18)20-15)5-6-21-7-9-22-10-8-21/h1-4,11H,5-10H2,(H2,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.353 g/mol  logS: -3.52492  SlogP: 1.73957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070433  Sterimol/B1: 2.23052  Sterimol/B2: 4.4254  Sterimol/B3: 4.83345
  Sterimol/B4: 7.4113  Sterimol/L: 14.0085 
 
 Surface and Volume Properties
  Accessible surface: 532.559  Positive charged surface: 388.803  Negative charged surface: 141.446  Volume: 283.625
  Hydrophobic surface: 409.083  Hydrophilic surface: 123.476
 
 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


MMs02121885
KEYORGANICS-ZINC04089329