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PUBCHEM-ZINC03629918

 MMsINC code: MMs03027069
Type: Neutral
Formula: C22H23NO2
SMILES:   O(C)c1ccc2c(C=Cc3c(cccc3)C2=O)c1CN1CCCCC1
InChI:   InChI=1/C22H23NO2/c1-25-21-12-11-19-18(20(21)15-23-13-5-2-6-14-23)10-9-16-7-3-4-8-17(16)22(19)24/h3-4,7-12H,2,5-6,13-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -4.73545  SlogP: 4.6623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172339  Sterimol/B1: 2.34812  Sterimol/B2: 2.52179  Sterimol/B3: 5.18207
  Sterimol/B4: 9.35149  Sterimol/L: 13.2484 
 
 Surface and Volume Properties
  Accessible surface: 574.135  Positive charged surface: 406.714  Negative charged surface: 167.421  Volume: 335
  Hydrophobic surface: 531.496  Hydrophilic surface: 42.639
 
 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


MMs03027070
PUBCHEM-ZINC03629918