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ASINEX-ZINC04046104

 MMsINC code: MMs00298424
Type: Neutral
Formula: C21H22N2O3
SMILES:   OC(=O)C1C2CC(CC2)C1C(=O)Nc1ccc(cc1)Cc1ccncc1
InChI:   InChI=1/C21H22N2O3/c24-20(18-15-3-4-16(12-15)19(18)21(25)26)23-17-5-1-13(2-6-17)11-14-7-9-22-10-8-14/h1-2,5-10,15-16,18-19H,3-4,11-12H2,(H,23,24)(H,25,26)/t15-,16+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -3.95001  SlogP: 3.35777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061128  Sterimol/B1: 2.74491  Sterimol/B2: 3.26769  Sterimol/B3: 4.36021
  Sterimol/B4: 6.39847  Sterimol/L: 17.4854 
 
 Surface and Volume Properties
  Accessible surface: 596.682  Positive charged surface: 414.018  Negative charged surface: 182.664  Volume: 336.5
  Hydrophobic surface: 479.656  Hydrophilic surface: 117.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00298425
ASINEX-ZINC04046104