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NCID-ZINC04707750

 MMsINC code: MMs02395654
Type: Neutral
Formula: C23H35Cl2N3O4
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C(NC(=O)C)CC(C)C)C(OCC)=O
InChI:   InChI=1/C23H35Cl2N3O4/c1-5-32-23(31)21(27-22(30)20(14-16(2)3)26-17(4)29)15-18-6-8-19(9-7-18)28(12-10-24)13-11-25/h6-9,16,20-21H,5,10-15H2,1-4H3,(H,26,29)(H,27,30)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.456 g/mol  logS: -5.52518  SlogP: 3.11177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151349  Sterimol/B1: 2.16084  Sterimol/B2: 4.23388  Sterimol/B3: 5.08997
  Sterimol/B4: 11.926  Sterimol/L: 16.5876 
 
 Surface and Volume Properties
  Accessible surface: 785.785  Positive charged surface: 466.158  Negative charged surface: 319.628  Volume: 467.5
  Hydrophobic surface: 499.946  Hydrophilic surface: 285.839
 
 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.