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CHEMDIV-ZINC06940063

 MMsINC code: MMs01065878
Type: Neutral
Formula: C19H22FN5O
SMILES:   Fc1ccc(-n2nc(C)c(C(=O)NCCN(C)C)c2-n2cccc2)cc1
InChI:   InChI=1/C19H22FN5O/c1-14-17(18(26)21-10-13-23(2)3)19(24-11-4-5-12-24)25(22-14)16-8-6-15(20)7-9-16/h4-9,11-12H,10,13H2,1-3H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=91.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.417 g/mol  logS: -2.66353  SlogP: 2.40192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060819  Sterimol/B1: 2.27836  Sterimol/B2: 3.62215  Sterimol/B3: 3.85489
  Sterimol/B4: 9.30466  Sterimol/L: 17.8879 
 
 Surface and Volume Properties
  Accessible surface: 625.988  Positive charged surface: 401.595  Negative charged surface: 224.393  Volume: 344.875
  Hydrophobic surface: 552.832  Hydrophilic surface: 73.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01065879
CHEMDIV-ZINC06940063