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PUBCHEM-ZINC06257135

 MMsINC code: MMs03642742
Type: Neutral
Formula: C22H25Cl2NO2
SMILES:   Clc1cc(Cl)ccc1C(N1CCCCC1C(O)=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H25Cl2NO2/c1-14(2)15-6-8-16(9-7-15)21(18-11-10-17(23)13-19(18)24)25-12-4-3-5-20(25)22(26)27/h6-11,13-14,20-21H,3-5,12H2,1-2H3,(H,26,27)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.353 g/mol  logS: -6.74716  SlogP: 6.2408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179233  Sterimol/B1: 3.23933  Sterimol/B2: 5.26586  Sterimol/B3: 6.47079
  Sterimol/B4: 6.7439  Sterimol/L: 13.7892 
 
 Surface and Volume Properties
  Accessible surface: 626.374  Positive charged surface: 355.197  Negative charged surface: 271.177  Volume: 381.125
  Hydrophobic surface: 521.65  Hydrophilic surface: 104.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.