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CHEMBRIDGE-ZINC02734826

 MMsINC code: MMs00714232
Type: Neutral
Formula: C18H23NO3
SMILES:   O(C)c1c(cccc1OC)CNCCc1ccccc1OC
InChI:   InChI=1/C18H23NO3/c1-20-16-9-5-4-7-14(16)11-12-19-13-15-8-6-10-17(21-2)18(15)22-3/h4-10,19H,11-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.10589  SlogP: 3.31107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461384  Sterimol/B1: 2.31392  Sterimol/B2: 3.15834  Sterimol/B3: 3.83016
  Sterimol/B4: 7.49089  Sterimol/L: 17.2991 
 
 Surface and Volume Properties
  Accessible surface: 600.539  Positive charged surface: 461.689  Negative charged surface: 138.85  Volume: 313.75
  Hydrophobic surface: 566.062  Hydrophilic surface: 34.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00714233
CHEMBRIDGE-ZINC02734826