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PUBCHEM-ZINC01996451

 MMsINC code: MMs02839454
Type: Neutral
Formula: C23H25NO3
SMILES:   O1c2c(cccc2)C(=O)C(C)=C1c1cc(CN2CCCCC2)c(OC)cc1
InChI:   InChI=1/C23H25NO3/c1-16-22(25)19-8-4-5-9-21(19)27-23(16)17-10-11-20(26-2)18(14-17)15-24-12-6-3-7-13-24/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -5.24142  SlogP: 4.9538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0647363  Sterimol/B1: 2.96307  Sterimol/B2: 3.00905  Sterimol/B3: 4.29787
  Sterimol/B4: 8.38397  Sterimol/L: 16.7098 
 
 Surface and Volume Properties
  Accessible surface: 628.949  Positive charged surface: 448.758  Negative charged surface: 180.191  Volume: 360.375
  Hydrophobic surface: 584.896  Hydrophilic surface: 44.053
 
 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


MMs02839455
PUBCHEM-ZINC01996451