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NANOSIN-ZINC02028923

 MMsINC code: MMs02201878
Type: Ionized
Formula: C25H20N2O8-2
SMILES:   O=C1N(CCCCCCCN2C(=O)c3c(ccc(c3)C(=O)[O-])C2=O)C(=O)c2c1cc(cc
2)C(=O)[O-]
InChI:   InChI=1/C25H22N2O8/c28-20-16-8-6-14(24(32)33)12-18(16)22(30)26(20)10-4-2-1-3-5-11-27-21(29)17-9-7-15(25(34)35)13-19(17)23(27)31/h6-9,12-13H,1-5,10-11H2,(H,32,33)(H,34,35)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.441 g/mol  logS: -6.06092  SlogP: 0.2563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407836  Sterimol/B1: 2.86826  Sterimol/B2: 3.86616  Sterimol/B3: 5.25002
  Sterimol/B4: 5.42397  Sterimol/L: 24.9562 
 
 Surface and Volume Properties
  Accessible surface: 768.389  Positive charged surface: 397.621  Negative charged surface: 370.768  Volume: 421.125
  Hydrophobic surface: 438.284  Hydrophilic surface: 330.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 4  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: 0
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Parent related molecule:


MMs02201877
NANOSIN-ZINC02028923