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ENAMINE-ZINC03356716

 MMsINC code: MMs01393167
Type: Neutral
Formula: C19H22N3O3+
SMILES:   O(C)c1cc(NC(=O)C([NH+]2CC(=O)NCC2)c2ccccc2)ccc1
InChI:   InChI=1/C19H21N3O3/c1-25-16-9-5-8-15(12-16)21-19(24)18(14-6-3-2-4-7-14)22-11-10-20-17(23)13-22/h2-9,12,18H,10-11,13H2,1H3,(H,20,23)(H,21,24)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -3.60016  SlogP: 0.4852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965852  Sterimol/B1: 2.7043  Sterimol/B2: 5.00597  Sterimol/B3: 6.35433
  Sterimol/B4: 6.64635  Sterimol/L: 16.5646 
 
 Surface and Volume Properties
  Accessible surface: 612.118  Positive charged surface: 414.219  Negative charged surface: 197.9  Volume: 334.125
  Hydrophobic surface: 490.083  Hydrophilic surface: 122.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01393168
ENAMINE-ZINC03356716