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NCID-ZINC01582984

 MMsINC code: MMs02239930
Type: Neutral
Formula: C16H20N2O
SMILES:   O(C)c1cc2[nH]c3c(CCN(CC=C)C3C)c2cc1
InChI:   InChI=1/C16H20N2O/c1-4-8-18-9-7-14-13-6-5-12(19-3)10-15(13)17-16(14)11(18)2/h4-6,10-11,17H,1,7-9H2,2-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -2.75684  SlogP: 3.37707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317073  Sterimol/B1: 2.31529  Sterimol/B2: 2.73203  Sterimol/B3: 3.58438
  Sterimol/B4: 6.37936  Sterimol/L: 16.7715 
 
 Surface and Volume Properties
  Accessible surface: 504.152  Positive charged surface: 359.435  Negative charged surface: 139.502  Volume: 267.375
  Hydrophobic surface: 405.848  Hydrophilic surface: 98.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02239931
NCID-ZINC01582984