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MDPI-ZINC03847351

 MMsINC code: MMs02180844
Type: Neutral
Formula: C17H19NO2
SMILES:   O(C)c1cc2c(cc1O)C(NCC2)Cc1ccccc1
InChI:   InChI=1/C17H19NO2/c1-20-17-10-13-7-8-18-15(14(13)11-16(17)19)9-12-5-3-2-4-6-12/h2-6,10-11,15,18-19H,7-9H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -2.82705  SlogP: 2.92574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053809  Sterimol/B1: 2.97347  Sterimol/B2: 3.67712  Sterimol/B3: 4.85774
  Sterimol/B4: 4.95206  Sterimol/L: 16.4097 
 
 Surface and Volume Properties
  Accessible surface: 512.78  Positive charged surface: 360.936  Negative charged surface: 151.844  Volume: 272.125
  Hydrophobic surface: 444.273  Hydrophilic surface: 68.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02180845
MDPI-ZINC03847351