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AURORAFEINCHEMIE-ZINC04083310

 MMsINC code: MMs00467457
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(C)c1ccccc1C1c2c([nH]c3c2cccc3)C2(N(C1)C(=O)CN(C(C)C)C2=O)C
InChI:   InChI=1/C25H27N3O3/c1-15(2)27-14-21(29)28-13-18(16-9-6-8-12-20(16)31-4)22-17-10-5-7-11-19(17)26-23(22)25(28,3)24(27)30/h5-12,15,18,26H,13-14H2,1-4H3/t18-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.9416  SlogP: 3.9279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177819  Sterimol/B1: 2.78154  Sterimol/B2: 4.87987  Sterimol/B3: 6.73629
  Sterimol/B4: 6.90371  Sterimol/L: 16.2779 
 
 Surface and Volume Properties
  Accessible surface: 658.267  Positive charged surface: 426.697  Negative charged surface: 228.52  Volume: 404.375
  Hydrophobic surface: 531.49  Hydrophilic surface: 126.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.