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CHEMBRIDGE-ZINC02774276

MMsINC code: MMs00716327

Type: Neutral
Formula: C19H19Cl2NO
SMILES:   Clc1cc(Cl)ccc1\C=C\C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C19H19Cl2NO/c1-14(7-8-15-5-3-2-4-6-15)22-19(23)12-10-16-9-11-17(20)13-18(16)21/h2-6,9-14H,7-8H2,1H3,(H,22,23)/b12-10+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.5392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.273 g/mol  logS: -5.86376  SlogP: 5.14407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471623  Sterimol/B1: 2.14053  Sterimol/B2: 2.48814  Sterimol/B3: 5.18602
  Sterimol/B4: 8.0293  Sterimol/L: 18.8168 
 
 Surface and Volume Properties
  Accessible surface: 628.815  Positive charged surface: 292.467  Negative charged surface: 336.348  Volume: 334.125
  Hydrophobic surface: 570.275  Hydrophilic surface: 58.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.