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ASINEX-ZINC01233054

 MMsINC code: MMs00233508
Type: Neutral
Formula: C19H23NO
SMILES:   OC1(CCN(C)C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H23NO/c1-15-18(16-9-5-3-6-10-16)20(2)14-13-19(15,21)17-11-7-4-8-12-17/h3-12,15,18,21H,13-14H2,1-2H3/t15-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.399 g/mol  logS: -3.57584  SlogP: 3.9941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256687  Sterimol/B1: 2.48066  Sterimol/B2: 2.92314  Sterimol/B3: 6.27307
  Sterimol/B4: 6.46748  Sterimol/L: 13.3758 
 
 Surface and Volume Properties
  Accessible surface: 500.916  Positive charged surface: 333.275  Negative charged surface: 167.641  Volume: 296.5
  Hydrophobic surface: 449.118  Hydrophilic surface: 51.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00233509
ASINEX-ZINC01233054