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CHEMDIV-ZINC06796220

 MMsINC code: MMs01025310
Type: Neutral
Formula: C24H23N3O3
SMILES:   O1c2cccnc2N(CC(=O)Nc2c(cccc2C)CC)C(=O)C1c1ccccc1
InChI:   InChI=1/C24H23N3O3/c1-3-17-12-7-9-16(2)21(17)26-20(28)15-27-23-19(13-8-14-25-23)30-22(24(27)29)18-10-5-4-6-11-18/h4-14,22H,3,15H2,1-2H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.33381  SlogP: 4.15329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720109  Sterimol/B1: 3.36526  Sterimol/B2: 3.4741  Sterimol/B3: 4.14706
  Sterimol/B4: 8.0029  Sterimol/L: 17.394 
 
 Surface and Volume Properties
  Accessible surface: 649.34  Positive charged surface: 398.861  Negative charged surface: 250.479  Volume: 386.375
  Hydrophobic surface: 560.207  Hydrophilic surface: 89.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.