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PUBCHEM-ZINC03696099

 MMsINC code: MMs03046147
Type: Neutral
Formula: C26H38N2O3
SMILES:   O(CCCN(C)C)c1cc2c(cc1OC)CCNC2c1ccc(OCC)cc1C(C)C
InChI:   InChI=1/C26H38N2O3/c1-7-30-20-9-10-21(22(16-20)18(2)3)26-23-17-25(31-14-8-13-28(4)5)24(29-6)15-19(23)11-12-27-26/h9-10,15-18,26-27H,7-8,11-14H2,1-6H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.601 g/mol  logS: -5.15952  SlogP: 4.87837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209125  Sterimol/B1: 2.17788  Sterimol/B2: 2.31972  Sterimol/B3: 8.13618
  Sterimol/B4: 13.7243  Sterimol/L: 16.2244 
 
 Surface and Volume Properties
  Accessible surface: 771.776  Positive charged surface: 630.723  Negative charged surface: 141.053  Volume: 450
  Hydrophobic surface: 676.589  Hydrophilic surface: 95.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03046148
PUBCHEM-ZINC03696099