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PUBCHEM-ZINC04345160

 MMsINC code: MMs03115052
Type: Neutral
Formula: C21H21Cl2N3O2
SMILES:   Clc1cc(-n2nc(cc2C(=O)NC(CC)C)-c2ccc(OC)cc2)ccc1Cl
InChI:   InChI=1/C21H21Cl2N3O2/c1-4-13(2)24-21(27)20-12-19(14-5-8-16(28-3)9-6-14)25-26(20)15-7-10-17(22)18(23)11-15/h5-13H,4H2,1-3H3,(H,24,27)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=82.5124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.324 g/mol  logS: -6.60817  SlogP: 5.383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592897  Sterimol/B1: 2.16619  Sterimol/B2: 2.51424  Sterimol/B3: 5.55457
  Sterimol/B4: 11.7271  Sterimol/L: 17.0492 
 
 Surface and Volume Properties
  Accessible surface: 686.909  Positive charged surface: 370.454  Negative charged surface: 316.455  Volume: 383.5
  Hydrophobic surface: 594.044  Hydrophilic surface: 92.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.