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ANALYTICONDISCOVERY-ZINC05399944

 MMsINC code: MMs00036404
Type: Neutral
Formula: C22H22FN5O2
SMILES:   Fc1cc(ccc1)-c1nc(ncc1)NC1C2OCC(NCc3ncccc3)C2OC1
InChI:   InChI=1/C22H22FN5O2/c23-15-5-3-4-14(10-15)17-7-9-25-22(27-17)28-19-13-30-20-18(12-29-21(19)20)26-11-16-6-1-2-8-24-16/h1-10,18-21,26H,11-13H2,(H,25,27,28)/t18-,19-,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=103.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.449 g/mol  logS: -4.38868  SlogP: 2.6806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313894  Sterimol/B1: 2.77027  Sterimol/B2: 3.63006  Sterimol/B3: 4.84758
  Sterimol/B4: 7.00288  Sterimol/L: 22.0768 
 
 Surface and Volume Properties
  Accessible surface: 702.241  Positive charged surface: 477.646  Negative charged surface: 219.212  Volume: 380.375
  Hydrophobic surface: 599.111  Hydrophilic surface: 103.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.