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PUBCHEM-ZINC03736593

 MMsINC code: MMs03064037
Type: Neutral
Formula: C26H26N2O2
SMILES:   O(C)c1ccc(cc1C)C1NCCc2c1[nH]c1c2cc(OCc2ccccc2)cc1
InChI:   InChI=1/C26H26N2O2/c1-17-14-19(8-11-24(17)29-2)25-26-21(12-13-27-25)22-15-20(9-10-23(22)28-26)30-16-18-6-4-3-5-7-18/h3-11,14-15,25,27-28H,12-13,16H2,1-2H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.5491  SlogP: 5.66089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743409  Sterimol/B1: 2.41414  Sterimol/B2: 3.4881  Sterimol/B3: 6.15136
  Sterimol/B4: 7.48419  Sterimol/L: 20.5986 
 
 Surface and Volume Properties
  Accessible surface: 710.98  Positive charged surface: 480.503  Negative charged surface: 224.989  Volume: 402
  Hydrophobic surface: 668.341  Hydrophilic surface: 42.639
 
 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


MMs03064038
PUBCHEM-ZINC03736593