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PUBCHEM-ZINC05574802

 MMsINC code: MMs03311275
Type: Neutral
Formula: C21H19N3O3
SMILES:   O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(Cc2ccccc2)C1=O)C
InChI:   InChI=1/C21H19N3O3/c1-12-16-17(19(26)24(18(16)25)11-13-7-3-2-4-8-13)21(23-12)14-9-5-6-10-15(14)22-20(21)27/h2-10,12,16-17,23H,11H2,1H3,(H,22,27)/t12-,16-,17+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -3.83595  SlogP: 2.205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159447  Sterimol/B1: 2.09378  Sterimol/B2: 2.56852  Sterimol/B3: 5.59236
  Sterimol/B4: 8.81203  Sterimol/L: 14.4518 
 
 Surface and Volume Properties
  Accessible surface: 549.666  Positive charged surface: 342.625  Negative charged surface: 207.041  Volume: 334.375
  Hydrophobic surface: 419.417  Hydrophilic surface: 130.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.