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PEAKDALE-ZINC01736554

 MMsINC code: MMs02614145
Type: Neutral
Formula: C17H21FN4O
SMILES:   Fc1ccc(cc1)-c1cnc(nc1)NCCCN1CCOCC1
InChI:   InChI=1/C17H21FN4O/c18-16-4-2-14(3-5-16)15-12-20-17(21-13-15)19-6-1-7-22-8-10-23-11-9-22/h2-5,12-13H,1,6-11H2,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.38 g/mol  logS: -3.79844  SlogP: 2.4169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015617  Sterimol/B1: 2.72464  Sterimol/B2: 3.02882  Sterimol/B3: 3.21412
  Sterimol/B4: 5.15491  Sterimol/L: 20.3311 
 
 Surface and Volume Properties
  Accessible surface: 583.657  Positive charged surface: 430.492  Negative charged surface: 142.094  Volume: 306.5
  Hydrophobic surface: 514.454  Hydrophilic surface: 69.203
 
 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


MMs02614146
PEAKDALE-ZINC01736554