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NCID-ZINC04707722

 MMsINC code: MMs02395637
Type: Neutral
Formula: C25H31Cl2N3O4
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C(NC=O)Cc1ccccc1)C(OCC)=O
InChI:   InChI=1/C25H31Cl2N3O4/c1-2-34-25(33)23(17-20-8-10-21(11-9-20)30(14-12-26)15-13-27)29-24(32)22(28-18-31)16-19-6-4-3-5-7-19/h3-11,18,22-23H,2,12-17H2,1H3,(H,28,31)(H,29,32)/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.446 g/mol  logS: -5.68405  SlogP: 2.91824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15155  Sterimol/B1: 2.18746  Sterimol/B2: 4.39633  Sterimol/B3: 5.82494
  Sterimol/B4: 14.3293  Sterimol/L: 16.4862 
 
 Surface and Volume Properties
  Accessible surface: 833.803  Positive charged surface: 482.037  Negative charged surface: 351.766  Volume: 477.5
  Hydrophobic surface: 552.424  Hydrophilic surface: 281.379
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.