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CHEMDIV-ZINC03657845

 MMsINC code: MMs00915409
Type: Neutral
Formula: C24H23N3O3
SMILES:   O(C)c1ccc(cc1)C1N(C)C(=O)c2c(cccc2)C1C(=O)NCc1ncccc1
InChI:   InChI=1/C24H23N3O3/c1-27-22(16-10-12-18(30-2)13-11-16)21(19-8-3-4-9-20(19)24(27)29)23(28)26-15-17-7-5-6-14-25-17/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)=115.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.13698  SlogP: 3.679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163871  Sterimol/B1: 2.28133  Sterimol/B2: 3.13231  Sterimol/B3: 6.73837
  Sterimol/B4: 8.41872  Sterimol/L: 18.2177 
 
 Surface and Volume Properties
  Accessible surface: 675.639  Positive charged surface: 465.158  Negative charged surface: 210.481  Volume: 386.375
  Hydrophobic surface: 596.119  Hydrophilic surface: 79.52
 
 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.