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ENAMINE-ZINC04846297

 MMsINC code: MMs01557139
Type: Neutral
Formula: C22H24N2O6
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)N(C1CCCCC1)c1ccccc1)=O
InChI:   InChI=1/C22H24N2O6/c1-29-20-13-12-16(14-19(20)24(27)28)22(26)30-15-21(25)23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2,4-5,8-9,12-14,18H,3,6-7,10-11,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -5.9688  SlogP: 4.1261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279073  Sterimol/B1: 3.56119  Sterimol/B2: 3.70626  Sterimol/B3: 4.75046
  Sterimol/B4: 7.10222  Sterimol/L: 18.4578 
 
 Surface and Volume Properties
  Accessible surface: 678.924  Positive charged surface: 413.147  Negative charged surface: 265.777  Volume: 377.375
  Hydrophobic surface: 534.946  Hydrophilic surface: 143.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.