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PUBCHEM-ZINC01532363

 MMsINC code: MMs02813590
Type: Neutral
Formula: C17H23N3O4
SMILES:   O(CC(O)CNCCN1C=C(C)C(=O)NC1=O)c1ccccc1C
InChI:   InChI=1/C17H23N3O4/c1-12-5-3-4-6-15(12)24-11-14(21)9-18-7-8-20-10-13(2)16(22)19-17(20)23/h3-6,10,14,18,21H,7-9,11H2,1-2H3,(H,19,22,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.388 g/mol  logS: -1.8936  SlogP: 0.77992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465138  Sterimol/B1: 2.17987  Sterimol/B2: 2.9657  Sterimol/B3: 5.0104
  Sterimol/B4: 6.49425  Sterimol/L: 19.6944 
 
 Surface and Volume Properties
  Accessible surface: 626.041  Positive charged surface: 411.722  Negative charged surface: 214.319  Volume: 323
  Hydrophobic surface: 452.479  Hydrophilic surface: 173.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02813591
PUBCHEM-ZINC01532363