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ASINEX-ZINC04942803

 MMsINC code: MMs00407103
Type: Neutral
Formula: C18H22N2O
SMILES:   O(CCNCc1cc2c3c(n(c2cc1)CC)cccc3)C
InChI:   InChI=1/C18H22N2O/c1-3-20-17-7-5-4-6-15(17)16-12-14(8-9-18(16)20)13-19-10-11-21-2/h4-9,12,19H,3,10-11,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.387 g/mol  logS: -3.62582  SlogP: 4.0832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108186  Sterimol/B1: 2.43636  Sterimol/B2: 2.5274  Sterimol/B3: 5.67063
  Sterimol/B4: 8.00048  Sterimol/L: 15.5131 
 
 Surface and Volume Properties
  Accessible surface: 573.974  Positive charged surface: 407.809  Negative charged surface: 154.512  Volume: 300.75
  Hydrophobic surface: 523.093  Hydrophilic surface: 50.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00407104
ASINEX-ZINC04942803