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ENAMINE-ZINC03411459

 MMsINC code: MMs01426088
Type: Tautomer
Formula: C19H25N3O3
SMILES:   o1cccc1C(N(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)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -3.01022  SlogP: 2.457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693451  Sterimol/B1: 2.03278  Sterimol/B2: 3.59124  Sterimol/B3: 3.83375
  Sterimol/B4: 8.76305  Sterimol/L: 17.4568 
 
 Surface and Volume Properties
  Accessible surface: 642.5  Positive charged surface: 429.273  Negative charged surface: 213.226  Volume: 345.625
  Hydrophobic surface: 570.138  Hydrophilic surface: 72.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01426087
ENAMINE-ZINC03411459