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NCID-ZINC01716419

 MMsINC code: MMs02342039
Type: Neutral
Formula: C21H23NO3
SMILES:   o1cc(c2c1cc(OC)cc2)-c1ccc(OCCN2CCCC2)cc1
InChI:   InChI=1/C21H23NO3/c1-23-18-8-9-19-20(15-25-21(19)14-18)16-4-6-17(7-5-16)24-13-12-22-10-2-3-11-22/h4-9,14-15H,2-3,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -5.80762  SlogP: 4.583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198311  Sterimol/B1: 2.3138  Sterimol/B2: 2.77144  Sterimol/B3: 3.19692
  Sterimol/B4: 7.05129  Sterimol/L: 20.4302 
 
 Surface and Volume Properties
  Accessible surface: 628.819  Positive charged surface: 441.453  Negative charged surface: 182.081  Volume: 339.25
  Hydrophobic surface: 600.254  Hydrophilic surface: 28.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02342040
NCID-ZINC01716419