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ASINEX-ZINC01504290

 MMsINC code: MMs00255109
Type: Neutral
Formula: C17H17N
SMILES:   N=1c2c(cc(cc2)-c2ccccc2)C(C)(C)C=1C
InChI:   InChI=1/C17H17N/c1-12-17(2,3)15-11-14(9-10-16(15)18-12)13-7-5-4-6-8-13/h4-11H,1-3H3

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Potential Energy
Epot(MMFF94)=79.7726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.33 g/mol  logS: -4.86167  SlogP: 4.7372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493818  Sterimol/B1: 3.62004  Sterimol/B2: 3.63339  Sterimol/B3: 4.42433
  Sterimol/B4: 4.81045  Sterimol/L: 14.6612 
 
 Surface and Volume Properties
  Accessible surface: 468.063  Positive charged surface: 265.898  Negative charged surface: 192.047  Volume: 256.5
  Hydrophobic surface: 418.944  Hydrophilic surface: 49.119
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.