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ASINEX-ZINC04014490

 MMsINC code: MMs00296321
Type: Ionized
Formula: C21H23N2O6+
SMILES:   o1cccc1C1N(CCC[NH+](C)C)C(=O)C(=O)C1C(=O)c1cc2OCOc2cc1
InChI:   InChI=1/C21H22N2O6/c1-22(2)8-4-9-23-18(15-5-3-10-27-15)17(20(25)21(23)26)19(24)13-6-7-14-16(11-13)29-12-28-14/h3,5-7,10-11,17-18H,4,8-9,12H2,1-2H3/p+1/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.423 g/mol  logS: -3.54288  SlogP: 0.5899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093592  Sterimol/B1: 3.22253  Sterimol/B2: 4.60664  Sterimol/B3: 4.73099
  Sterimol/B4: 9.21373  Sterimol/L: 17.6135 
 
 Surface and Volume Properties
  Accessible surface: 670.627  Positive charged surface: 447.147  Negative charged surface: 223.48  Volume: 373.375
  Hydrophobic surface: 463.295  Hydrophilic surface: 207.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00296316
ASINEX-ZINC04014490