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CHEMBLOCK-ZINC04534549

 MMsINC code: MMs00555399
Type: Neutral
Formula: C20H17ClN2O2
SMILES:   Clc1ccc(OCC(=O)N\N=C(\C)/c2cc3c(cc2)cccc3)cc1
InChI:   InChI=1/C20H17ClN2O2/c1-14(16-7-6-15-4-2-3-5-17(15)12-16)22-23-20(24)13-25-19-10-8-18(21)9-11-19/h2-12H,13H2,1H3,(H,23,24)/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.821 g/mol  logS: -6.5333  SlogP: 4.4124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00274697  Sterimol/B1: 2.05569  Sterimol/B2: 2.37604  Sterimol/B3: 2.51216
  Sterimol/B4: 7.79238  Sterimol/L: 21.68 
 
 Surface and Volume Properties
  Accessible surface: 626.372  Positive charged surface: 306.814  Negative charged surface: 308.937  Volume: 333.25
  Hydrophobic surface: 555.529  Hydrophilic surface: 70.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.