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NCID-ZINC04774493

 MMsINC code: MMs02403819
Type: Neutral
Formula: C21H33Cl2N3O3
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(N)C(=O)NC(CC(C)C)C(OCC)=O
InChI:   InChI=1/C21H33Cl2N3O3/c1-4-29-21(28)19(13-15(2)3)25-20(27)18(24)14-16-5-7-17(8-6-16)26(11-9-22)12-10-23/h5-8,15,18-19H,4,9-14,24H2,1-3H3,(H,25,27)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.419 g/mol  logS: -5.03661  SlogP: 2.93437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468997  Sterimol/B1: 3.71416  Sterimol/B2: 3.94703  Sterimol/B3: 4.57741
  Sterimol/B4: 8.22923  Sterimol/L: 20.6769 
 
 Surface and Volume Properties
  Accessible surface: 766.304  Positive charged surface: 471.562  Negative charged surface: 294.742  Volume: 431.25
  Hydrophobic surface: 452.45  Hydrophilic surface: 313.854
 
 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: 1
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Ions/Tautomers related molecules


MMs02403820
NCID-ZINC04774493