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ASINEX-ZINC04365313

 MMsINC code: MMs00327326
Type: Neutral
Formula: C21H30N2O2
SMILES:   O(C(=O)Nc1ccccc1)C1C2CCCC1CCC2N1CCCCC1
InChI:   InChI=1/C21H30N2O2/c24-21(22-17-9-3-1-4-10-17)25-20-16-8-7-11-18(20)19(13-12-16)23-14-5-2-6-15-23/h1,3-4,9-10,16,18-20H,2,5-8,11-15H2,(H,22,24)/t16-,18+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.483 g/mol  logS: -4.08847  SlogP: 4.6683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931769  Sterimol/B1: 3.37881  Sterimol/B2: 3.48867  Sterimol/B3: 4.4893
  Sterimol/B4: 6.45474  Sterimol/L: 18.0856 
 
 Surface and Volume Properties
  Accessible surface: 603.508  Positive charged surface: 450.582  Negative charged surface: 152.926  Volume: 348.5
  Hydrophobic surface: 559.197  Hydrophilic surface: 44.311
 
 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


MMs00327327
ASINEX-ZINC04365313