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NCID-ZINC01580917

 MMsINC code: MMs02238380
Type: Neutral
Formula: C19H21NO2
SMILES:   o1c2cc(ccc2c2c1cccc2)C(O)CC1NCCCC1
InChI:   InChI=1/C19H21NO2/c21-17(12-14-5-3-4-10-20-14)13-8-9-16-15-6-1-2-7-18(15)22-19(16)11-13/h1-2,6-9,11,14,17,20-21H,3-5,10,12H2/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.382 g/mol  logS: -5.17077  SlogP: 4.2471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421482  Sterimol/B1: 2.94033  Sterimol/B2: 3.84809  Sterimol/B3: 4.1287
  Sterimol/B4: 4.69393  Sterimol/L: 17.8012 
 
 Surface and Volume Properties
  Accessible surface: 554.967  Positive charged surface: 363.234  Negative charged surface: 180.876  Volume: 297.75
  Hydrophobic surface: 492.122  Hydrophilic surface: 62.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02238381
NCID-ZINC01580917