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CHEMDIV-ZINC03013652

 MMsINC code: MMs00902063
Type: Neutral
Formula: C25H21N3O3
SMILES:   o1c2c(nc1-c1ccc(N3C(=O)C(NC(C)c4ccccc4)CC3=O)cc1)cccc2
InChI:   InChI=1/C25H21N3O3/c1-16(17-7-3-2-4-8-17)26-21-15-23(29)28(25(21)30)19-13-11-18(12-14-19)24-27-20-9-5-6-10-22(20)31-24/h2-14,16,21,26H,15H2,1H3/t16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -7.07677  SlogP: 4.573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359483  Sterimol/B1: 2.61841  Sterimol/B2: 4.18419  Sterimol/B3: 4.91101
  Sterimol/B4: 7.20598  Sterimol/L: 19.8969 
 
 Surface and Volume Properties
  Accessible surface: 708.978  Positive charged surface: 394.618  Negative charged surface: 314.36  Volume: 394.875
  Hydrophobic surface: 579.231  Hydrophilic surface: 129.747
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.