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ASINEX-ZINC04934984

 MMsINC code: MMs00405323
Type: Neutral
Formula: C16H19N3O4
SMILES:   O=C/1N(CC(O)=O)C(=O)N\C\1=C\c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C16H19N3O4/c1-3-18(4-2)12-7-5-11(6-8-12)9-13-15(22)19(10-14(20)21)16(23)17-13/h5-9H,3-4,10H2,1-2H3,(H,17,23)(H,20,21)/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.345 g/mol  logS: -2.95143  SlogP: 1.5101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620695  Sterimol/B1: 2.36059  Sterimol/B2: 3.15192  Sterimol/B3: 3.77502
  Sterimol/B4: 7.7636  Sterimol/L: 15.385 
 
 Surface and Volume Properties
  Accessible surface: 557.959  Positive charged surface: 365.291  Negative charged surface: 192.668  Volume: 298.375
  Hydrophobic surface: 302.153  Hydrophilic surface: 255.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00405324
ASINEX-ZINC04934984