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CHEMBLOCK-ZINC04626065

 MMsINC code: MMs00566013
Type: Tautomer
Formula: C22H17F2N3O3
SMILES:   Fc1ccc(cc1)C\1N(CCc2nc[nH]c2)C(=O)C(=O)/C/1=C(\O)/c1ccc(F)cc
1
InChI:   InChI=1/C22H17F2N3O3/c23-15-5-1-13(2-6-15)19-18(20(28)14-3-7-16(24)8-4-14)21(29)22(30)27(19)10-9-17-11-25-12-26-17/h1-8,11-12,19,28H,9-10H2,(H,25,26)/b20-18+/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=85.4521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.392 g/mol  logS: -5.03907  SlogP: 3.44777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119407  Sterimol/B1: 2.83522  Sterimol/B2: 4.5481  Sterimol/B3: 5.16845
  Sterimol/B4: 6.59807  Sterimol/L: 17.8307 
 
 Surface and Volume Properties
  Accessible surface: 639.83  Positive charged surface: 370.227  Negative charged surface: 269.603  Volume: 360.625
  Hydrophobic surface: 481.755  Hydrophilic surface: 158.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00566011
CHEMBLOCK-ZINC04626065