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ENAMINE-ZINC03183559

 MMsINC code: MMs01298548
Type: Neutral
Formula: C21H22ClIN5O3P
SMILES:   Ic1ccc(NP(=O)(N2CCOCC2)c2c([nH]nc2NC(=O)c2ccc(Cl)cc2)C)cc1
InChI:   InChI=1/C21H22ClIN5O3P/c1-14-19(20(26-25-14)24-21(29)15-2-4-16(22)5-3-15)32(30,28-10-12-31-13-11-28)27-18-8-6-17(23)7-9-18/h2-9H,10-13H2,1H3,(H,27,30)(H2,24,25,26,29)/t32-/m0/s1

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Potential Energy
Epot(MMFF94)=111.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 585.77 g/mol  logS: -5.26811  SlogP: 3.42092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803089  Sterimol/B1: 2.7223  Sterimol/B2: 3.61954  Sterimol/B3: 4.87199
  Sterimol/B4: 9.52661  Sterimol/L: 18.7822 
 
 Surface and Volume Properties
  Accessible surface: 705.603  Positive charged surface: 332.608  Negative charged surface: 372.995  Volume: 435.875
  Hydrophobic surface: 568.454  Hydrophilic surface: 137.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.