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PUBCHEM-ZINC03702275

 MMsINC code: MMs03049270
Type: Neutral
Formula: C26H29NO2
SMILES:   O(Cc1ccccc1)c1cc2c(cc1)C(NCC2)c1ccc(OCC(C)C)cc1
InChI:   InChI=1/C26H29NO2/c1-19(2)17-28-23-10-8-21(9-11-23)26-25-13-12-24(16-22(25)14-15-27-26)29-18-20-6-4-3-5-7-20/h3-13,16,19,26-27H,14-15,17-18H2,1-2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.523 g/mol  logS: -5.67656  SlogP: 5.89737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665437  Sterimol/B1: 2.22675  Sterimol/B2: 3.79782  Sterimol/B3: 4.47308
  Sterimol/B4: 10.4081  Sterimol/L: 19.9954 
 
 Surface and Volume Properties
  Accessible surface: 726.145  Positive charged surface: 487.931  Negative charged surface: 238.214  Volume: 402
  Hydrophobic surface: 651.714  Hydrophilic surface: 74.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs03049271
PUBCHEM-ZINC03702275