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PUBCHEM-ZINC03629911

 MMsINC code: MMs03027061
Type: Neutral
Formula: C21H25NO2
SMILES:   O(C)c1ccc2c(C=Cc3c(cccc3)C2O)c1CN(CC)CC
InChI:   InChI=1/C21H25NO2/c1-4-22(5-2)14-19-17-11-10-15-8-6-7-9-16(15)21(23)18(17)12-13-20(19)24-3/h6-13,21,23H,4-5,14H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.10183  SlogP: 4.4644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170961  Sterimol/B1: 2.13232  Sterimol/B2: 2.30306  Sterimol/B3: 5.60585
  Sterimol/B4: 8.36407  Sterimol/L: 14.1216 
 
 Surface and Volume Properties
  Accessible surface: 565.77  Positive charged surface: 409.15  Negative charged surface: 156.62  Volume: 336.375
  Hydrophobic surface: 477.695  Hydrophilic surface: 88.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03027062
PUBCHEM-ZINC03629911