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CHEMBRIDGE-ZINC02734857

 MMsINC code: MMs00714240
Type: Neutral
Formula: C18H23NO3
SMILES:   O(C)c1cc(OC)ccc1CNCCc1ccc(OC)cc1
InChI:   InChI=1/C18H23NO3/c1-20-16-7-4-14(5-8-16)10-11-19-13-15-6-9-17(21-2)12-18(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)=81.2139 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: 0.0242776  Sterimol/B1: 2.82827  Sterimol/B2: 3.0709  Sterimol/B3: 3.55887
  Sterimol/B4: 6.53537  Sterimol/L: 20.3481 
 
 Surface and Volume Properties
  Accessible surface: 613.182  Positive charged surface: 477.188  Negative charged surface: 135.994  Volume: 311.625
  Hydrophobic surface: 569.489  Hydrophilic surface: 43.693
 
 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


MMs00714241
CHEMBRIDGE-ZINC02734857