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IBS-ZINC02418464

 MMsINC code: MMs01857622
Type: Neutral
Formula: C21H22N4O6
SMILES:   O(c1c[nH]nc1-c1ccc(OCC(=O)NN)cc1O)c1ccc(cc1)C(OCCC)=O
InChI:   InChI=1/C21H22N4O6/c1-2-9-29-21(28)13-3-5-14(6-4-13)31-18-11-23-25-20(18)16-8-7-15(10-17(16)26)30-12-19(27)24-22/h3-8,10-11,26H,2,9,12,22H2,1H3,(H,23,25)(H,24,27)

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Potential Energy
Epot(MMFF94)=141.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.429 g/mol  logS: -4.85644  SlogP: 2.5101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237893  Sterimol/B1: 2.67597  Sterimol/B2: 4.27321  Sterimol/B3: 4.72598
  Sterimol/B4: 8.87842  Sterimol/L: 22.6001 
 
 Surface and Volume Properties
  Accessible surface: 745.588  Positive charged surface: 487.127  Negative charged surface: 258.461  Volume: 384.75
  Hydrophobic surface: 418.035  Hydrophilic surface: 327.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.