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ENAMINE-ZINC03288291

 MMsINC code: MMs01351735
Type: Neutral
Formula: C16H19N3O4
SMILES:   O=C1NC(C(C(=O)N(C)C)C(N1)=C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C16H19N3O4/c1-9-12(14(20)19(2)3)13(18-16(22)17-9)10-5-7-11(8-6-10)15(21)23-4/h5-8,12-13H,1H2,2-4H3,(H2,17,18,22)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.345 g/mol  logS: -2.28764  SlogP: 1.1407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121702  Sterimol/B1: 3.29077  Sterimol/B2: 3.50087  Sterimol/B3: 4.80446
  Sterimol/B4: 6.46854  Sterimol/L: 16.2983 
 
 Surface and Volume Properties
  Accessible surface: 552.745  Positive charged surface: 397.254  Negative charged surface: 155.491  Volume: 297.125
  Hydrophobic surface: 379.922  Hydrophilic surface: 172.823
 
 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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Ions/Tautomers related molecules: no related molecules available.