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ASINEX-ZINC04020915

 MMsINC code: MMs00297046
Type: Neutral
Formula: C20H28N2O2
SMILES:   O(C(=O)Nc1ccccc1)C1C2CCC1CCC2N1CCCCC1
InChI:   InChI=1/C20H28N2O2/c23-20(21-16-7-3-1-4-8-16)24-19-15-9-11-17(19)18(12-10-15)22-13-5-2-6-14-22/h1,3-4,7-8,15,17-19H,2,5-6,9-14H2,(H,21,23)/t15-,17+,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.456 g/mol  logS: -3.57325  SlogP: 4.2782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791985  Sterimol/B1: 2.56524  Sterimol/B2: 3.9937  Sterimol/B3: 5.2213
  Sterimol/B4: 6.03829  Sterimol/L: 17.8955 
 
 Surface and Volume Properties
  Accessible surface: 602.577  Positive charged surface: 439.655  Negative charged surface: 162.922  Volume: 332.875
  Hydrophobic surface: 550.739  Hydrophilic surface: 51.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00297047
ASINEX-ZINC04020915