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PUBCHEM-ZINC06440183

 MMsINC code: MMs03730789
Type: Neutral
Formula: C26H26N2O3
SMILES:   o1c2c(nc1-c1ccc(cc1)CNC(=O)COc1ccc(cc1)C(CC)C)cccc2
InChI:   InChI=1/C26H26N2O3/c1-3-18(2)20-12-14-22(15-13-20)30-17-25(29)27-16-19-8-10-21(11-9-19)26-28-23-6-4-5-7-24(23)31-26/h4-15,18H,3,16-17H2,1-2H3,(H,27,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -8.71098  SlogP: 5.9699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290322  Sterimol/B1: 2.18083  Sterimol/B2: 2.97358  Sterimol/B3: 4.92413
  Sterimol/B4: 7.82586  Sterimol/L: 24.3154 
 
 Surface and Volume Properties
  Accessible surface: 763.235  Positive charged surface: 476.646  Negative charged surface: 286.588  Volume: 414.125
  Hydrophobic surface: 620.446  Hydrophilic surface: 142.789
 
 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: no related molecules available.