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CHEMBLOCK-ZINC01422771

 MMsINC code: MMs00519307
Type: Neutral
Formula: C18H23N3O4
SMILES:   O(C)c1ccc(cc1)-c1n(nc(N)c1C(OCC)=O)C(=O)C(C)(C)C
InChI:   InChI=1/C18H23N3O4/c1-6-25-16(22)13-14(11-7-9-12(24-5)10-8-11)21(20-15(13)19)17(23)18(2,3)4/h7-10H,6H2,1-5H3,(H2,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -3.90155  SlogP: 3.0039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11693  Sterimol/B1: 2.36715  Sterimol/B2: 3.43879  Sterimol/B3: 5.1648
  Sterimol/B4: 10.4415  Sterimol/L: 14.5938 
 
 Surface and Volume Properties
  Accessible surface: 612.367  Positive charged surface: 428.807  Negative charged surface: 183.56  Volume: 334.75
  Hydrophobic surface: 412.939  Hydrophilic surface: 199.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.