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PUBCHEM-ZINC03687348

 MMsINC code: MMs03041972
Type: Neutral
Formula: C24H26N2O
SMILES:   O(CC)c1cc2c([nH]c(-c3c4c(ccc3)cccc4)c2CCCCN)cc1
InChI:   InChI=1/C24H26N2O/c1-2-27-18-13-14-23-22(16-18)21(11-5-6-15-25)24(26-23)20-12-7-9-17-8-3-4-10-19(17)20/h3-4,7-10,12-14,16,26H,2,5-6,11,15,25H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.485 g/mol  logS: -6.45536  SlogP: 5.66817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140817  Sterimol/B1: 4.30694  Sterimol/B2: 4.98428  Sterimol/B3: 5.51845
  Sterimol/B4: 7.59592  Sterimol/L: 17.5289 
 
 Surface and Volume Properties
  Accessible surface: 668.364  Positive charged surface: 453.176  Negative charged surface: 203.702  Volume: 374.5
  Hydrophobic surface: 550.026  Hydrophilic surface: 118.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041973
PUBCHEM-ZINC03687348