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PUBCHEM-ZINC03738272

 MMsINC code: MMs03065241
Type: Neutral
Formula: C26H26N2O2
SMILES:   O(CCc1ccccc1)c1ccc(cc1OC)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C26H26N2O2/c1-29-24-17-19(11-12-23(24)30-16-14-18-7-3-2-4-8-18)25-26-21(13-15-27-25)20-9-5-6-10-22(20)28-26/h2-12,17,25,27-28H,13-16H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.4501  SlogP: 5.12854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144978  Sterimol/B1: 2.24059  Sterimol/B2: 3.4433  Sterimol/B3: 7.28403
  Sterimol/B4: 9.633  Sterimol/L: 17.9264 
 
 Surface and Volume Properties
  Accessible surface: 715.667  Positive charged surface: 478.519  Negative charged surface: 231.699  Volume: 402.875
  Hydrophobic surface: 671.958  Hydrophilic surface: 43.709
 
 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


MMs03065242
PUBCHEM-ZINC03738272