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PUBCHEM-ZINC03657849

 MMsINC code: MMs03035487
Type: Neutral
Formula: C24H23N3O3
SMILES:   O(C)c1ccc(cc1)C1N(C)C(=O)c2c(cccc2)C1C(=O)NCc1cccnc1
InChI:   InChI=1/C24H23N3O3/c1-27-22(17-9-11-18(30-2)12-10-17)21(19-7-3-4-8-20(19)24(27)29)23(28)26-15-16-6-5-13-25-14-16/h3-14,21-22H,15H2,1-2H3,(H,26,28)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -3.98406  SlogP: 3.679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170522  Sterimol/B1: 2.23952  Sterimol/B2: 3.25989  Sterimol/B3: 6.6301
  Sterimol/B4: 8.52443  Sterimol/L: 18.2206 
 
 Surface and Volume Properties
  Accessible surface: 669.146  Positive charged surface: 472.332  Negative charged surface: 196.814  Volume: 387.5
  Hydrophobic surface: 584.773  Hydrophilic surface: 84.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.