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CHEMBLOCK-ZINC04709006

 MMsINC code: MMs00571743
Type: Neutral
Formula: C17H20N2O2
SMILES:   O1CCN(CC1)CC(O)(c1ccccc1)c1ncccc1
InChI:   InChI=1/C17H20N2O2/c20-17(15-6-2-1-3-7-15,16-8-4-5-9-18-16)14-19-10-12-21-13-11-19/h1-9,20H,10-14H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.359 g/mol  logS: -2.00795  SlogP: 1.9612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234981  Sterimol/B1: 2.50694  Sterimol/B2: 3.35142  Sterimol/B3: 4.37725
  Sterimol/B4: 7.9575  Sterimol/L: 13.3475 
 
 Surface and Volume Properties
  Accessible surface: 505.082  Positive charged surface: 366.302  Negative charged surface: 138.78  Volume: 285
  Hydrophobic surface: 468.901  Hydrophilic surface: 36.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00571744
CHEMBLOCK-ZINC04709006