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ANALYTICONDISCOVERY-ZINC04260953

 MMsINC code: MMs00034909
Type: Neutral
Formula: C18H20N4O3
SMILES:   O1C2C(OCC2n2nnc(c2)-c2ccccc2)C(NC(=O)C2CC2)C1
InChI:   InChI=1/C18H20N4O3/c23-18(12-6-7-12)19-14-9-24-17-15(10-25-16(14)17)22-8-13(20-21-22)11-4-2-1-3-5-11/h1-5,8,12,14-17H,6-7,9-10H2,(H,19,23)/t14-,15-,16+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=88.8523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -2.69476  SlogP: 1.2741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563558  Sterimol/B1: 2.38556  Sterimol/B2: 3.37887  Sterimol/B3: 3.86787
  Sterimol/B4: 7.07502  Sterimol/L: 18.3023 
 
 Surface and Volume Properties
  Accessible surface: 614.701  Positive charged surface: 377.226  Negative charged surface: 237.475  Volume: 323
  Hydrophobic surface: 448.826  Hydrophilic surface: 165.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.