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PUBCHEM-ZINC06437020

 MMsINC code: MMs03727367
Type: Neutral
Formula: C19H20FN3
SMILES:   Fc1ccc(cc1)-c1nc2c(cccc2)c(NCCN(C)C)c1
InChI:   InChI=1/C19H20FN3/c1-23(2)12-11-21-19-13-18(14-7-9-15(20)10-8-14)22-17-6-4-3-5-16(17)19/h3-10,13H,11-12H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.388 g/mol  logS: -4.35793  SlogP: 4.0144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244904  Sterimol/B1: 2.32431  Sterimol/B2: 3.94807  Sterimol/B3: 4.64361
  Sterimol/B4: 8.97299  Sterimol/L: 15.2853 
 
 Surface and Volume Properties
  Accessible surface: 584.076  Positive charged surface: 374.901  Negative charged surface: 197.275  Volume: 311.75
  Hydrophobic surface: 549.054  Hydrophilic surface: 35.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03727368
PUBCHEM-ZINC06437020