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NCID-ZINC05614670

 MMsINC code: MMs02480499
Type: Neutral
Formula: C25H31Cl2N3O4
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC=O)C(=O)NC(Cc1ccccc1)C(OCC)=O
InChI:   InChI=1/C25H31Cl2N3O4/c1-2-34-25(33)23(17-19-6-4-3-5-7-19)29-24(32)22(28-18-31)16-20-8-10-21(11-9-20)30(14-12-26)15-13-27/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)=139.499 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: 0.0973255  Sterimol/B1: 2.43536  Sterimol/B2: 5.48312  Sterimol/B3: 5.82609
  Sterimol/B4: 9.74745  Sterimol/L: 20.7398 
 
 Surface and Volume Properties
  Accessible surface: 825.355  Positive charged surface: 471.057  Negative charged surface: 354.298  Volume: 476.25
  Hydrophobic surface: 539.287  Hydrophilic surface: 286.068
 
 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.