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PUBCHEM-ZINC03738957

 MMsINC code: MMs03065589
Type: Neutral
Formula: C26H26N2O3
SMILES:   O(C)c1c(cccc1OC)C1NCCc2c1[nH]c1c2cc(OCc2ccccc2)cc1
InChI:   InChI=1/C26H26N2O3/c1-29-23-10-6-9-20(26(23)30-2)24-25-19(13-14-27-24)21-15-18(11-12-22(21)28-25)31-16-17-7-4-3-5-8-17/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)=128.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -5.43901  SlogP: 5.36107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046072  Sterimol/B1: 2.66533  Sterimol/B2: 3.27246  Sterimol/B3: 4.26053
  Sterimol/B4: 7.48267  Sterimol/L: 22.4132 
 
 Surface and Volume Properties
  Accessible surface: 724.574  Positive charged surface: 506.8  Negative charged surface: 211.924  Volume: 409.375
  Hydrophobic surface: 668.924  Hydrophilic surface: 55.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03065590
PUBCHEM-ZINC03738957