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ANALYTICONDISCOVERY-ZINC04260883

 MMsINC code: MMs00034853
Type: Neutral
Formula: C18H20N4O6
SMILES:   O1C2C(OCC2OC(=O)NCc2ccccc2)C(n2nnc(c2)C(OC)=O)C1
InChI:   InChI=1/C18H20N4O6/c1-25-17(23)12-8-22(21-20-12)13-9-26-16-14(10-27-15(13)16)28-18(24)19-7-11-5-3-2-4-6-11/h2-6,8,13-16H,7,9-10H2,1H3,(H,19,24)/t13-,14+,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=71.9322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.38 g/mol  logS: -2.37009  SlogP: 1.0603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363161  Sterimol/B1: 2.95319  Sterimol/B2: 3.29406  Sterimol/B3: 4.70677
  Sterimol/B4: 6.72315  Sterimol/L: 22.3009 
 
 Surface and Volume Properties
  Accessible surface: 669.946  Positive charged surface: 445.505  Negative charged surface: 224.441  Volume: 344.25
  Hydrophobic surface: 472.393  Hydrophilic surface: 197.553
 
 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.