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PUBCHEM-ZINC03688814

 MMsINC code: MMs03042780
Type: Neutral
Formula: C26H28N2O2
SMILES:   O(C)c1ccccc1-c1[nH]c2c(cc(OCc3ccccc3)cc2)c1CCCCN
InChI:   InChI=1/C26H28N2O2/c1-29-25-13-6-5-12-22(25)26-21(11-7-8-16-27)23-17-20(14-15-24(23)28-26)30-18-19-9-3-2-4-10-19/h2-6,9-10,12-15,17,28H,7-8,11,16,18,27H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -6.06855  SlogP: 5.97027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988661  Sterimol/B1: 2.34741  Sterimol/B2: 3.49991  Sterimol/B3: 7.20284
  Sterimol/B4: 9.26471  Sterimol/L: 19.6304 
 
 Surface and Volume Properties
  Accessible surface: 746.744  Positive charged surface: 512.096  Negative charged surface: 230.494  Volume: 413.375
  Hydrophobic surface: 646.489  Hydrophilic surface: 100.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042781
PUBCHEM-ZINC03688814