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PUBCHEM-ZINC00335604

 MMsINC code: MMs02657679
Type: Neutral
Formula: C21H21ClN2
SMILES:   Clc1ccc(cc1)/C(=C/n1ccnc1)/c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H21ClN2/c1-21(2,3)18-8-4-16(5-9-18)20(14-24-13-12-23-15-24)17-6-10-19(22)11-7-17/h4-15H,1-3H3/b20-14-

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Potential Energy
Epot(MMFF94)=123.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.866 g/mol  logS: -6.45494  SlogP: 5.69769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963565  Sterimol/B1: 2.38629  Sterimol/B2: 4.8946  Sterimol/B3: 5.4953
  Sterimol/B4: 6.29961  Sterimol/L: 15.3579 
 
 Surface and Volume Properties
  Accessible surface: 592.917  Positive charged surface: 356.348  Negative charged surface: 236.569  Volume: 338.125
  Hydrophobic surface: 515.888  Hydrophilic surface: 77.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.