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NCID-ZINC01621575

 MMsINC code: MMs02269454
Type: Neutral
Formula: C22H22N4O6
SMILES:   O=C1NC(=O)NC=C1CN(N(C(OCc1ccccc1)=O)C)C(OCc1ccccc1)=O
InChI:   InChI=1/C22H22N4O6/c1-25(21(29)31-14-16-8-4-2-5-9-16)26(13-18-12-23-20(28)24-19(18)27)22(30)32-15-17-10-6-3-7-11-17/h2-12H,13-15H2,1H3,(H2,23,24,27,28)

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Potential Energy
Epot(MMFF94)=32.2279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.44 g/mol  logS: -4.35716  SlogP: 3.0649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191117  Sterimol/B1: 2.49038  Sterimol/B2: 6.27113  Sterimol/B3: 6.88815
  Sterimol/B4: 8.7188  Sterimol/L: 15.4274 
 
 Surface and Volume Properties
  Accessible surface: 726.936  Positive charged surface: 437.177  Negative charged surface: 289.759  Volume: 401.125
  Hydrophobic surface: 524.613  Hydrophilic surface: 202.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.