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PUBCHEM-ZINC00739898

 MMsINC code: MMs02735030
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(C)c1cc(ccc1OC)CN(C(C)c1ccccc1)C(=O)NCc1ccccc1
InChI:   InChI=1/C25H28N2O3/c1-19(22-12-8-5-9-13-22)27(25(28)26-17-20-10-6-4-7-11-20)18-21-14-15-23(29-2)24(16-21)30-3/h4-16,19H,17-18H2,1-3H3,(H,26,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -5.23001  SlogP: 5.8051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208926  Sterimol/B1: 2.45772  Sterimol/B2: 3.22624  Sterimol/B3: 7.19874
  Sterimol/B4: 8.0229  Sterimol/L: 16.4134 
 
 Surface and Volume Properties
  Accessible surface: 663.616  Positive charged surface: 471.034  Negative charged surface: 192.582  Volume: 408.625
  Hydrophobic surface: 591.78  Hydrophilic surface: 71.836
 
 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.