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PUBCHEM-ZINC03476781

 MMsINC code: MMs03015020
Type: Neutral
Formula: C21H20ClN3O2
SMILES:   Clc1cc(NC(=O)C(NCc2ncccc2)c2ccccc2)ccc1OC
InChI:   InChI=1/C21H20ClN3O2/c1-27-19-11-10-16(13-18(19)22)25-21(26)20(15-7-3-2-4-8-15)24-14-17-9-5-6-12-23-17/h2-13,20,24H,14H2,1H3,(H,25,26)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=129.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.863 g/mol  logS: -4.56916  SlogP: 4.5751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114573  Sterimol/B1: 3.17602  Sterimol/B2: 3.39322  Sterimol/B3: 5.85323
  Sterimol/B4: 8.87225  Sterimol/L: 17.5804 
 
 Surface and Volume Properties
  Accessible surface: 669.313  Positive charged surface: 401.144  Negative charged surface: 268.169  Volume: 360.75
  Hydrophobic surface: 610.487  Hydrophilic surface: 58.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.