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PUBCHEM-ZINC03201319

 MMsINC code: MMs03007536
Type: Neutral
Formula: C30H36N2O3
SMILES:   O(CCN(CC(O)Cn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c1ccccc1)CCOC)C
InChI:   InChI=1/C30H36N2O3/c1-23-14-15-28-27(20-23)29(24-10-6-4-7-11-24)30(25-12-8-5-9-13-25)32(28)22-26(33)21-31(16-18-34-2)17-19-35-3/h4-15,20,26,33H,16-19,21-22H2,1-3H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.629 g/mol  logS: -6.8449  SlogP: 5.50582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118313  Sterimol/B1: 2.24534  Sterimol/B2: 3.50809  Sterimol/B3: 5.56921
  Sterimol/B4: 11.925  Sterimol/L: 17.1405 
 
 Surface and Volume Properties
  Accessible surface: 807.514  Positive charged surface: 584.191  Negative charged surface: 218.226  Volume: 495.875
  Hydrophobic surface: 788.009  Hydrophilic surface: 19.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03007537
PUBCHEM-ZINC03201319