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ASINEX-ZINC04976524

 MMsINC code: MMs00420167
Type: Neutral
Formula: C23H25NO3
SMILES:   OC(=O)C1C(C(C(=O)N2CCCCC2)C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H25NO3/c25-22(24-14-8-3-9-15-24)20-18(16-10-4-1-5-11-16)21(23(26)27)19(20)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-21H,3,8-9,14-15H2,(H,26,27)/t18-,19+,20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -3.47677  SlogP: 3.8971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23173  Sterimol/B1: 2.60784  Sterimol/B2: 3.98414  Sterimol/B3: 6.70835
  Sterimol/B4: 7.11115  Sterimol/L: 14.3623 
 
 Surface and Volume Properties
  Accessible surface: 601.793  Positive charged surface: 360.048  Negative charged surface: 224.638  Volume: 360.625
  Hydrophobic surface: 490.909  Hydrophilic surface: 110.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00420168
ASINEX-ZINC04976524