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CHEMBRIDGE-ZINC02734992

 MMsINC code: MMs00714270
Type: Neutral
Formula: C18H23NO3
SMILES:   O(C)c1ccc(OC)cc1CNCCc1ccc(OC)cc1
InChI:   InChI=1/C18H23NO3/c1-20-16-6-4-14(5-7-16)10-11-19-13-15-12-17(21-2)8-9-18(15)22-3/h4-9,12,19H,10-11,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5552 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: 0.0241022  Sterimol/B1: 2.76955  Sterimol/B2: 3.6026  Sterimol/B3: 3.97565
  Sterimol/B4: 6.77275  Sterimol/L: 19.3214 
 
 Surface and Volume Properties
  Accessible surface: 612.98  Positive charged surface: 478.518  Negative charged surface: 134.462  Volume: 313.25
  Hydrophobic surface: 569.655  Hydrophilic surface: 43.325
 
 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


MMs00714271
CHEMBRIDGE-ZINC02734992