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PUBCHEM-ZINC03629900

 MMsINC code: MMs03027047
Type: Neutral
Formula: C21H23NO2
SMILES:   O(C)c1ccc2c(C=Cc3c(cccc3)C2O)c1CN1CCCC1
InChI:   InChI=1/C21H23NO2/c1-24-20-11-10-18-17(19(20)14-22-12-4-5-13-22)9-8-15-6-2-3-7-16(15)21(18)23/h2-3,6-11,21,23H,4-5,12-14H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.42 g/mol  logS: -3.99979  SlogP: 4.2184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108462  Sterimol/B1: 1.99964  Sterimol/B2: 2.4985  Sterimol/B3: 5.36683
  Sterimol/B4: 8.19062  Sterimol/L: 15.2907 
 
 Surface and Volume Properties
  Accessible surface: 574.059  Positive charged surface: 420.659  Negative charged surface: 153.4  Volume: 327.625
  Hydrophobic surface: 522.91  Hydrophilic surface: 51.149
 
 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


MMs03027048
PUBCHEM-ZINC03629900