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CHEMDIV-ZINC04924509

 MMsINC code: MMs00968604
Type: Neutral
Formula: C21H21ClN2O
SMILES:   Clc1cc2nc3c(CCCC3)c(Nc3cc(ccc3OC)C)c2cc1
InChI:   InChI=1/C21H21ClN2O/c1-13-7-10-20(25-2)19(11-13)24-21-15-5-3-4-6-17(15)23-18-12-14(22)8-9-16(18)21/h7-12H,3-6H2,1-2H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=98.3945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.865 g/mol  logS: -5.94114  SlogP: 5.82756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284676  Sterimol/B1: 2.21758  Sterimol/B2: 6.40677  Sterimol/B3: 7.01028
  Sterimol/B4: 7.72682  Sterimol/L: 12.957 
 
 Surface and Volume Properties
  Accessible surface: 606.443  Positive charged surface: 388.767  Negative charged surface: 215.328  Volume: 339.875
  Hydrophobic surface: 572.459  Hydrophilic surface: 33.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.