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PUBCHEM-ZINC04547566

 MMsINC code: MMs03132026
Type: Neutral
Formula: C21H22Cl2N2O2
SMILES:   Clc1ccccc1C(NC(=O)C1(NC=O)CCCCC1)c1ccc(Cl)cc1
InChI:   InChI=1/C21H22Cl2N2O2/c22-16-10-8-15(9-11-16)19(17-6-2-3-7-18(17)23)25-20(27)21(24-14-26)12-4-1-5-13-21/h2-3,6-11,14,19H,1,4-5,12-13H2,(H,24,26)(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.325 g/mol  logS: -6.30748  SlogP: 4.7434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157495  Sterimol/B1: 3.00971  Sterimol/B2: 3.15102  Sterimol/B3: 5.75059
  Sterimol/B4: 9.33226  Sterimol/L: 15.0485 
 
 Surface and Volume Properties
  Accessible surface: 620.65  Positive charged surface: 328.581  Negative charged surface: 292.07  Volume: 370.375
  Hydrophobic surface: 555.954  Hydrophilic surface: 64.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.