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ENAMINE-ZINC06654393

 MMsINC code: MMs01694293
Type: Neutral
Formula: C18H27N2O3+
SMILES:   O(CC(O)C[NH+](CC(C)C)CCC#N)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C18H26N2O3/c1-14(2)11-20(10-4-9-19)12-17(22)13-23-18-7-5-16(6-8-18)15(3)21/h5-8,14,17,22H,4,10-13H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -2.40853  SlogP: 1.08348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402973  Sterimol/B1: 2.31638  Sterimol/B2: 2.42842  Sterimol/B3: 3.97727
  Sterimol/B4: 8.24974  Sterimol/L: 18.9229 
 
 Surface and Volume Properties
  Accessible surface: 629.582  Positive charged surface: 421.314  Negative charged surface: 208.268  Volume: 339.25
  Hydrophobic surface: 434.212  Hydrophilic surface: 195.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01694294
ENAMINE-ZINC06654393