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ASINEX-ZINC00101705

 MMsINC code: MMs00075076
Type: Neutral
Formula: C19H20N2O2
SMILES:   O1CCN(CC1)Cc1c(nc2c(ccc3c2cccc3)c1O)C
InChI:   InChI=1/C19H20N2O2/c1-13-17(12-21-8-10-23-11-9-21)19(22)16-7-6-14-4-2-3-5-15(14)18(16)20-13/h2-7H,8-12H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -3.96567  SlogP: 3.50062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759617  Sterimol/B1: 2.09861  Sterimol/B2: 3.1152  Sterimol/B3: 4.34312
  Sterimol/B4: 7.28213  Sterimol/L: 16.3331 
 
 Surface and Volume Properties
  Accessible surface: 533.152  Positive charged surface: 362.14  Negative charged surface: 155.361  Volume: 302.25
  Hydrophobic surface: 478.082  Hydrophilic surface: 55.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00075077
ASINEX-ZINC00101705