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ENAMINE-ZINC03411456

 MMsINC code: MMs01426083
Type: Neutral
Formula: C19H26N3O3+
SMILES:   o1cccc1C([NH+](C)C)CNC(=O)CC(NC(=O)C)c1ccccc1
InChI:   InChI=1/C19H25N3O3/c1-14(23)21-16(15-8-5-4-6-9-15)12-19(24)20-13-17(22(2)3)18-10-7-11-25-18/h4-11,16-17H,12-13H2,1-3H3,(H,20,24)(H,21,23)/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -2.98583  SlogP: 1.0399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801657  Sterimol/B1: 2.16166  Sterimol/B2: 3.24864  Sterimol/B3: 4.01251
  Sterimol/B4: 10.0095  Sterimol/L: 16.6736 
 
 Surface and Volume Properties
  Accessible surface: 633.805  Positive charged surface: 419.446  Negative charged surface: 214.359  Volume: 354.125
  Hydrophobic surface: 526.009  Hydrophilic surface: 107.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01426084
ENAMINE-ZINC03411456