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CHEMDIV-ZINC03906590

 MMsINC code: MMs00919196
Type: Neutral
Formula: C17H21N3O5
SMILES:   O1CCCC1CNC(=O)c1cc2NC(=O)N(CCOC)C(=O)c2cc1
InChI:   InChI=1/C17H21N3O5/c1-24-8-6-20-16(22)13-5-4-11(9-14(13)19-17(20)23)15(21)18-10-12-3-2-7-25-12/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,18,21)(H,19,23)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.371 g/mol  logS: -2.8157  SlogP: 1.2295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509415  Sterimol/B1: 2.29515  Sterimol/B2: 3.346  Sterimol/B3: 4.82137
  Sterimol/B4: 5.85259  Sterimol/L: 19.3236 
 
 Surface and Volume Properties
  Accessible surface: 611.06  Positive charged surface: 459.084  Negative charged surface: 151.975  Volume: 319.75
  Hydrophobic surface: 468.247  Hydrophilic surface: 142.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.