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NCID-ZINC04707639

 MMsINC code: MMs02395596
Type: Neutral
Formula: C22H33Cl2N3O4
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C)C(=O)NC(C(C)C)C(OCC)=O
InChI:   InChI=1/C22H33Cl2N3O4/c1-5-31-22(30)20(15(2)3)26-21(29)19(25-16(4)28)14-17-6-8-18(9-7-17)27(12-10-23)13-11-24/h6-9,15,19-20H,5,10-14H2,1-4H3,(H,25,28)(H,26,29)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.429 g/mol  logS: -4.69651  SlogP: 2.72167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0413675  Sterimol/B1: 2.80378  Sterimol/B2: 4.14094  Sterimol/B3: 4.51227
  Sterimol/B4: 9.15887  Sterimol/L: 20.331 
 
 Surface and Volume Properties
  Accessible surface: 782.661  Positive charged surface: 464.585  Negative charged surface: 318.075  Volume: 449.625
  Hydrophobic surface: 490.336  Hydrophilic surface: 292.325
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.