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CHEMBLOCK-ZINC02190480

 MMsINC code: MMs00530108
Type: Neutral
Formula: C18H20N2O
SMILES:   OC(CNC1CC1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C18H20N2O/c21-14(11-19-13-9-10-13)12-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-8,13-14,19,21H,9-12H2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.371 g/mol  logS: -3.53225  SlogP: 3.1738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052036  Sterimol/B1: 2.82792  Sterimol/B2: 2.84617  Sterimol/B3: 3.7161
  Sterimol/B4: 9.07343  Sterimol/L: 14.9705 
 
 Surface and Volume Properties
  Accessible surface: 548.862  Positive charged surface: 330.526  Negative charged surface: 207.48  Volume: 290.75
  Hydrophobic surface: 460.888  Hydrophilic surface: 87.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00530109
CHEMBLOCK-ZINC02190480