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ASINEX-ZINC05059116

 MMsINC code: MMs00440591
Type: Neutral
Formula: C19H22N2O
SMILES:   O(CC)c1cc(ccc1)CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H22N2O/c1-2-22-17-7-5-6-15(12-17)13-20-11-10-16-14-21-19-9-4-3-8-18(16)19/h3-9,12,14,20-21H,2,10-11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.398 g/mol  logS: -3.62224  SlogP: 4.16527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211008  Sterimol/B1: 2.9109  Sterimol/B2: 3.0816  Sterimol/B3: 3.50598
  Sterimol/B4: 6.53421  Sterimol/L: 19.7197 
 
 Surface and Volume Properties
  Accessible surface: 605.334  Positive charged surface: 397.759  Negative charged surface: 202.454  Volume: 311.25
  Hydrophobic surface: 507.876  Hydrophilic surface: 97.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00440592
ASINEX-ZINC05059116