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PUBCHEM-ZINC05489460

 MMsINC code: MMs03284512
Type: Neutral
Formula: C24H23N3O3
SMILES:   OC(C(NC(=O)CC1c2c(-c3c1cccc3)cccc2)C(=O)NN)c1ccccc1
InChI:   InChI=1/C24H23N3O3/c25-27-24(30)22(23(29)15-8-2-1-3-9-15)26-21(28)14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-13,20,22-23,29H,14,25H2,(H,26,28)(H,27,30)/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.72159  SlogP: 2.4928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171302  Sterimol/B1: 2.49854  Sterimol/B2: 3.36124  Sterimol/B3: 5.97019
  Sterimol/B4: 9.73205  Sterimol/L: 15.3711 
 
 Surface and Volume Properties
  Accessible surface: 658.433  Positive charged surface: 374.643  Negative charged surface: 274.174  Volume: 387.375
  Hydrophobic surface: 490.311  Hydrophilic surface: 168.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.