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IBS-ZINC05452350

 MMsINC code: MMs01949101
Type: Neutral
Formula: C21H18ClN3O3
SMILES:   Clc1cc(ccc1)COc1ccc(cc1)C1C2=C(NC(=O)C1)N=C(NC2=O)C
InChI:   InChI=1/C21H18ClN3O3/c1-12-23-20-19(21(27)24-12)17(10-18(26)25-20)14-5-7-16(8-6-14)28-11-13-3-2-4-15(22)9-13/h2-9,17H,10-11H2,1H3,(H2,23,24,25,26,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=51.9501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.846 g/mol  logS: -5.49814  SlogP: 3.5487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861814  Sterimol/B1: 2.251  Sterimol/B2: 3.75502  Sterimol/B3: 4.9317
  Sterimol/B4: 7.99325  Sterimol/L: 18.5994 
 
 Surface and Volume Properties
  Accessible surface: 648.878  Positive charged surface: 346.997  Negative charged surface: 301.881  Volume: 354.375
  Hydrophobic surface: 485.093  Hydrophilic surface: 163.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.