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CHEMDIV-ZINC06791645

 MMsINC code: MMs01024003
Type: Neutral
Formula: C19H19FN4O
SMILES:   Fc1ccccc1-c1oc(nn1)CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C19H19FN4O/c20-17-9-5-4-8-16(17)19-22-21-18(25-19)14-23-10-12-24(13-11-23)15-6-2-1-3-7-15/h1-9H,10-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.386 g/mol  logS: -5.22075  SlogP: 3.4643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902331  Sterimol/B1: 2.14841  Sterimol/B2: 3.87386  Sterimol/B3: 4.01065
  Sterimol/B4: 6.60033  Sterimol/L: 18.1878 
 
 Surface and Volume Properties
  Accessible surface: 602.458  Positive charged surface: 371.13  Negative charged surface: 231.328  Volume: 321.125
  Hydrophobic surface: 522.4  Hydrophilic surface: 80.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01024004
CHEMDIV-ZINC06791645