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ENAMINE-ZINC03354378

 MMsINC code: MMs01391667
Type: Neutral
Formula: C18H27N2O3+
SMILES:   O(C)c1cc(OC)ccc1\C=C\C(=O)N(C)C1CC[NH+](CC1)C
InChI:   InChI=1/C18H26N2O3/c1-19-11-9-15(10-12-19)20(2)18(21)8-6-14-5-7-16(22-3)13-17(14)23-4/h5-8,13,15H,9-12H2,1-4H3/p+1/b8-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -2.45748  SlogP: 0.8525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334764  Sterimol/B1: 3.50291  Sterimol/B2: 3.81202  Sterimol/B3: 4.52481
  Sterimol/B4: 5.55959  Sterimol/L: 19.7147 
 
 Surface and Volume Properties
  Accessible surface: 624.687  Positive charged surface: 521.62  Negative charged surface: 103.066  Volume: 335.75
  Hydrophobic surface: 534.626  Hydrophilic surface: 90.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01391668
ENAMINE-ZINC03354378