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ENAMINE-ZINC06292568

 MMsINC code: MMs01660593
Type: Tautomer
Formula: C22H21N3O4
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)CC(=O)C(C(=N)C)C#N
InChI:   InChI=1/C22H21N3O4/c1-15(24)18(13-23)20(26)14-29-22(28)19(12-16-8-4-2-5-9-16)25-21(27)17-10-6-3-7-11-17/h2-11,18-19,24H,12,14H2,1H3,(H,25,27)/b24-15-/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.77322  SlogP: 2.31942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0621604  Sterimol/B1: 1.969  Sterimol/B2: 5.54963  Sterimol/B3: 6.49271
  Sterimol/B4: 6.78608  Sterimol/L: 18.3081 
 
 Surface and Volume Properties
  Accessible surface: 681.965  Positive charged surface: 374.063  Negative charged surface: 307.902  Volume: 376.125
  Hydrophobic surface: 492.728  Hydrophilic surface: 189.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01660590
ENAMINE-ZINC06292568