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PEAKDALE-ZINC01501491

 MMsINC code: MMs02612294
Type: Neutral
Formula: C22H15Cl2N3O
SMILES:   Clc1ccc(cc1)-c1nc(ncc1C(O)c1ccc(Cl)cc1)-c1ncccc1
InChI:   InChI=1/C22H15Cl2N3O/c23-16-8-4-14(5-9-16)20-18(21(28)15-6-10-17(24)11-7-15)13-26-22(27-20)19-3-1-2-12-25-19/h1-13,21,28H/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.288 g/mol  logS: -7.08674  SlogP: 5.6896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147268  Sterimol/B1: 4.54766  Sterimol/B2: 4.74388  Sterimol/B3: 5.06441
  Sterimol/B4: 7.87423  Sterimol/L: 15.7041 
 
 Surface and Volume Properties
  Accessible surface: 640.017  Positive charged surface: 298.872  Negative charged surface: 337.934  Volume: 366.625
  Hydrophobic surface: 558.36  Hydrophilic surface: 81.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.