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NCID-ZINC01630883

 MMsINC code: MMs02275993
Type: Neutral
Formula: C19H24N2O
SMILES:   OCCC/1CC2N(C\C\1=C/C)CCc1c2[nH]c2c1cccc2
InChI:   InChI=1/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,14,18,20,22H,7-12H2,1H3/b13-2+/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.414 g/mol  logS: -2.82556  SlogP: 3.51117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563405  Sterimol/B1: 2.09778  Sterimol/B2: 2.57218  Sterimol/B3: 4.11016
  Sterimol/B4: 8.68068  Sterimol/L: 14.902 
 
 Surface and Volume Properties
  Accessible surface: 548.444  Positive charged surface: 393.164  Negative charged surface: 149.325  Volume: 304.75
  Hydrophobic surface: 458.771  Hydrophilic surface: 89.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02275994
NCID-ZINC01630883