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ANALYTICONDISCOVERY-ZINC04260955

 MMsINC code: MMs00034911
Type: Neutral
Formula: C17H20N4O4
SMILES:   O1C2C(OCC2n2nnc(c2)-c2ccccc2)C(NC(=O)COC)C1
InChI:   InChI=1/C17H20N4O4/c1-23-10-15(22)18-13-8-24-17-14(9-25-16(13)17)21-7-12(19-20-21)11-5-3-2-4-6-11/h2-7,13-14,16-17H,8-10H2,1H3,(H,18,22)/t13-,14-,16+,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.371 g/mol  logS: -2.52854  SlogP: 0.5105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493368  Sterimol/B1: 2.44569  Sterimol/B2: 3.17069  Sterimol/B3: 4.18734
  Sterimol/B4: 7.21149  Sterimol/L: 19.5827 
 
 Surface and Volume Properties
  Accessible surface: 607.192  Positive charged surface: 413.987  Negative charged surface: 193.206  Volume: 316.875
  Hydrophobic surface: 470.48  Hydrophilic surface: 136.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.