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CHEMDIV-ZINC06725100

 MMsINC code: MMs01002192
Type: Neutral
Formula: C19H19Cl2N3O3
SMILES:   Clc1cc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NC(CC)C)ccc1Cl
InChI:   InChI=1/C19H19Cl2N3O3/c1-3-11(2)22-17(25)19(27)13-6-4-5-7-16(13)23-18(26)24(19)12-8-9-14(20)15(21)10-12/h4-11,27H,3H2,1-2H3,(H,22,25)(H,23,26)/t11-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.285 g/mol  logS: -5.61922  SlogP: 4.4168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185786  Sterimol/B1: 3.02894  Sterimol/B2: 4.01684  Sterimol/B3: 4.06777
  Sterimol/B4: 7.48857  Sterimol/L: 15.2389 
 
 Surface and Volume Properties
  Accessible surface: 584.195  Positive charged surface: 291.345  Negative charged surface: 292.85  Volume: 354.375
  Hydrophobic surface: 447.322  Hydrophilic surface: 136.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.