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IBS-ZINC00294101

 MMsINC code: MMs01734508
Type: Neutral
Formula: C20H25NO3
SMILES:   O(CC)c1ccccc1CN1CCc2cc(OC)c(OC)cc2C1
InChI:   InChI=1/C20H25NO3/c1-4-24-18-8-6-5-7-16(18)13-21-10-9-15-11-19(22-2)20(23-3)12-17(15)14-21/h5-8,11-12H,4,9-10,13-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -3.68645  SlogP: 4.19357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152224  Sterimol/B1: 1.969  Sterimol/B2: 2.4074  Sterimol/B3: 5.80703
  Sterimol/B4: 8.70278  Sterimol/L: 14.8471 
 
 Surface and Volume Properties
  Accessible surface: 610.255  Positive charged surface: 472.87  Negative charged surface: 137.385  Volume: 336.625
  Hydrophobic surface: 561.662  Hydrophilic surface: 48.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01734509
IBS-ZINC00294101