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ENAMINE-ZINC04933336

 MMsINC code: MMs01566525
Type: Neutral
Formula: C18H21ClN2
SMILES:   Clc1cc(N\N=C\c2ccc(cc2)C(C)(C)C)ccc1C
InChI:   InChI=1/C18H21ClN2/c1-13-5-10-16(11-17(13)19)21-20-12-14-6-8-15(9-7-14)18(2,3)4/h5-12,21H,1-4H3/b20-12+

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Potential Energy
Epot(MMFF94)=87.9493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.833 g/mol  logS: -5.92125  SlogP: 5.39192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227516  Sterimol/B1: 3.48398  Sterimol/B2: 3.62146  Sterimol/B3: 3.62715
  Sterimol/B4: 6.18552  Sterimol/L: 17.7222 
 
 Surface and Volume Properties
  Accessible surface: 576.922  Positive charged surface: 327.498  Negative charged surface: 249.424  Volume: 311.375
  Hydrophobic surface: 483.315  Hydrophilic surface: 93.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.