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ASINEX-ZINC00139818

 MMsINC code: MMs00081541
Type: Neutral
Formula: C16H20N2O2
SMILES:   O1CCN(CC1)Cc1c(nc2c(cc(cc2)C)c1O)C
InChI:   InChI=1/C16H20N2O2/c1-11-3-4-15-13(9-11)16(19)14(12(2)17-15)10-18-5-7-20-8-6-18/h3-4,9H,5-8,10H2,1-2H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -2.56171  SlogP: 2.65584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973529  Sterimol/B1: 2.4245  Sterimol/B2: 3.6248  Sterimol/B3: 3.90026
  Sterimol/B4: 6.56982  Sterimol/L: 14.794 
 
 Surface and Volume Properties
  Accessible surface: 500.808  Positive charged surface: 359.973  Negative charged surface: 135.525  Volume: 273
  Hydrophobic surface: 429.205  Hydrophilic surface: 71.603
 
 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


MMs00081542
ASINEX-ZINC00139818