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ENAMINE-ZINC03462020

 MMsINC code: MMs01457679
Type: Neutral
Formula: C16H19N3O3
SMILES:   O=C1N(CC(=O)NCC=C)C(=O)NC1(CC)c1ccccc1
InChI:   InChI=1/C16H19N3O3/c1-3-10-17-13(20)11-19-14(21)16(4-2,18-15(19)22)12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3,(H,17,20)(H,18,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -3.00017  SlogP: 1.4574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883233  Sterimol/B1: 2.56443  Sterimol/B2: 3.87778  Sterimol/B3: 4.43457
  Sterimol/B4: 6.9069  Sterimol/L: 17.2763 
 
 Surface and Volume Properties
  Accessible surface: 544.714  Positive charged surface: 322.454  Negative charged surface: 222.26  Volume: 292.375
  Hydrophobic surface: 346.574  Hydrophilic surface: 198.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.