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CHEMDIV-ZINC06768755

 MMsINC code: MMs01018156
Type: Neutral
Formula: C20H22FN5
SMILES:   Fc1ccc(cc1)C=1Nc2n(ncc2C#N)C=1NC1CCCC(C)C1C
InChI:   InChI=1/C20H22FN5/c1-12-4-3-5-17(13(12)2)24-20-18(14-6-8-16(21)9-7-14)25-19-15(10-22)11-23-26(19)20/h6-9,11-13,17,24-25H,3-5H2,1-2H3/t12-,13+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=122.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.429 g/mol  logS: -5.03325  SlogP: 4.01698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142192  Sterimol/B1: 3.02206  Sterimol/B2: 4.70078  Sterimol/B3: 5.08046
  Sterimol/B4: 9.1968  Sterimol/L: 14.0755 
 
 Surface and Volume Properties
  Accessible surface: 603.394  Positive charged surface: 382.822  Negative charged surface: 220.572  Volume: 341.5
  Hydrophobic surface: 460.625  Hydrophilic surface: 142.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.