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CHEMBLOCK-ZINC01998906

 MMsINC code: MMs00529147
Type: Neutral
Formula: C18H23NO2
SMILES:   O(C)c1ccc(cc1)CCNCCc1ccc(OC)cc1
InChI:   InChI=1/C18H23NO2/c1-20-17-7-3-15(4-8-17)11-13-19-14-12-16-5-9-18(21-2)10-6-16/h3-10,19H,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.11698  SlogP: 3.07854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588342  Sterimol/B1: 2.24212  Sterimol/B2: 3.39548  Sterimol/B3: 4.83651
  Sterimol/B4: 5.70237  Sterimol/L: 20.1342 
 
 Surface and Volume Properties
  Accessible surface: 598.297  Positive charged surface: 438.079  Negative charged surface: 160.218  Volume: 304.375
  Hydrophobic surface: 558.679  Hydrophilic surface: 39.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00529148
CHEMBLOCK-ZINC01998906