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PUBCHEM-ZINC03688830

 MMsINC code: MMs03042786
Type: Neutral
Formula: C26H28N2O2
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(-c3cc(OC)ccc3)c2CCCCN)cc1
InChI:   InChI=1/C26H28N2O2/c1-29-21-11-7-10-20(16-21)26-23(12-5-6-15-27)24-17-22(13-14-25(24)28-26)30-18-19-8-3-2-4-9-19/h2-4,7-11,13-14,16-17,28H,5-6,12,15,18,27H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9179 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: 0.0515173  Sterimol/B1: 2.52952  Sterimol/B2: 3.44333  Sterimol/B3: 5.22814
  Sterimol/B4: 9.67788  Sterimol/L: 20.9639 
 
 Surface and Volume Properties
  Accessible surface: 746.177  Positive charged surface: 508.142  Negative charged surface: 233.665  Volume: 415.875
  Hydrophobic surface: 636.609  Hydrophilic surface: 109.568
 
 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


MMs03042787
PUBCHEM-ZINC03688830