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BACHEM-ZINC04899734

 MMsINC code: MMs00485264
Type: Neutral
Formula: C17H23N3O4
SMILES:   OC(=O)C(NC(=O)C1N(CCC1)C(=O)C(N)C)Cc1ccccc1
InChI:   InChI=1/C17H23N3O4/c1-11(18)16(22)20-9-5-8-14(20)15(21)19-13(17(23)24)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10,18H2,1H3,(H,19,21)(H,23,24)/t11-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.388 g/mol  logS: -2.22585  SlogP: 0.13667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21541  Sterimol/B1: 3.14102  Sterimol/B2: 4.4814  Sterimol/B3: 5.75321
  Sterimol/B4: 5.93055  Sterimol/L: 13.5578 
 
 Surface and Volume Properties
  Accessible surface: 581.068  Positive charged surface: 376.91  Negative charged surface: 204.157  Volume: 317.625
  Hydrophobic surface: 380.521  Hydrophilic surface: 200.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.