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CHEMBLOCK-ZINC04735568

 MMsINC code: MMs00575179
Type: Neutral
Formula: C22H22FN3O2
SMILES:   Fc1cc(ccc1)C1n2c3c(nc2NC(CCC)=C1C(OCC)=O)cccc3
InChI:   InChI=1/C22H22FN3O2/c1-3-8-17-19(21(27)28-4-2)20(14-9-7-10-15(23)13-14)26-18-12-6-5-11-16(18)24-22(26)25-17/h5-7,9-13,20H,3-4,8H2,1-2H3,(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.435 g/mol  logS: -6.3492  SlogP: 4.9031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135588  Sterimol/B1: 2.27402  Sterimol/B2: 3.82351  Sterimol/B3: 4.95174
  Sterimol/B4: 9.82225  Sterimol/L: 15.0092 
 
 Surface and Volume Properties
  Accessible surface: 626.708  Positive charged surface: 374.913  Negative charged surface: 251.795  Volume: 363.125
  Hydrophobic surface: 503.36  Hydrophilic surface: 123.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.