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ASINEX-ZINC04976526

 MMsINC code: MMs00420171
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0945 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: 0.182876  Sterimol/B1: 2.57471  Sterimol/B2: 3.21347  Sterimol/B3: 5.1689
  Sterimol/B4: 7.43523  Sterimol/L: 14.4427 
 
 Surface and Volume Properties
  Accessible surface: 576.258  Positive charged surface: 356.301  Negative charged surface: 199.036  Volume: 358.875
  Hydrophobic surface: 482.587  Hydrophilic surface: 93.671
 
 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


MMs00420172
ASINEX-ZINC04976526