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ASINEX-ZINC04638121

 MMsINC code: MMs00357073
Type: Neutral
Formula: C19H23NO2
SMILES:   OC=1CCCC(=O)C=1C1=NC(Cc2c1cccc2)(CC)CC
InChI:   InChI=1/C19H23NO2/c1-3-19(4-2)12-13-8-5-6-9-14(13)18(20-19)17-15(21)10-7-11-16(17)22/h5-6,8-9,21H,3-4,7,10-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=85.6045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.398 g/mol  logS: -3.66168  SlogP: 4.15567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.293523  Sterimol/B1: 2.32079  Sterimol/B2: 2.35748  Sterimol/B3: 6.76837
  Sterimol/B4: 8.77028  Sterimol/L: 12.4586 
 
 Surface and Volume Properties
  Accessible surface: 526.027  Positive charged surface: 351.623  Negative charged surface: 174.404  Volume: 305.625
  Hydrophobic surface: 424.842  Hydrophilic surface: 101.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.