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CHEMDIV-ZINC06872489

 MMsINC code: MMs01050129
Type: Neutral
Formula: C17H20FN3O3
SMILES:   Fc1ccc(cc1)-c1noc(c1)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C17H20FN3O3/c18-14-4-2-13(3-5-14)15-12-16(24-20-15)17(22)19-6-1-7-21-8-10-23-11-9-21/h2-5,12H,1,6-11H2,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.363 g/mol  logS: -3.41158  SlogP: 1.9328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139253  Sterimol/B1: 2.5683  Sterimol/B2: 2.8246  Sterimol/B3: 3.5332
  Sterimol/B4: 5.51946  Sterimol/L: 21.3541 
 
 Surface and Volume Properties
  Accessible surface: 601.65  Positive charged surface: 404.559  Negative charged surface: 197.091  Volume: 309.125
  Hydrophobic surface: 506.519  Hydrophilic surface: 95.131
 
 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


MMs01050130
CHEMDIV-ZINC06872489