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PUBCHEM-ZINC03738924

 MMsINC code: MMs03065559
Type: Neutral
Formula: C26H26N2O2
SMILES:   O(Cc1ccccc1)c1c(cccc1OC)C1NCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C26H26N2O2/c1-17-11-12-22-21(15-17)19-13-14-27-24(25(19)28-22)20-9-6-10-23(29-2)26(20)30-16-18-7-4-3-5-8-18/h3-12,15,24,27-28H,13-14,16H2,1-2H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.86255  SlogP: 5.66089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271738  Sterimol/B1: 3.25374  Sterimol/B2: 6.63466  Sterimol/B3: 7.3385
  Sterimol/B4: 7.43384  Sterimol/L: 15.3889 
 
 Surface and Volume Properties
  Accessible surface: 689.445  Positive charged surface: 451.044  Negative charged surface: 232.773  Volume: 404.625
  Hydrophobic surface: 655.748  Hydrophilic surface: 33.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03065560
PUBCHEM-ZINC03738924