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ASINEX-ZINC00861975

 MMsINC code: MMs00197590
Type: Neutral
Formula: C20H21IN2O4
SMILES:   Ic1cc(C)c(NC(=O)C2N(CC(O)C2)C(OCc2ccccc2)=O)cc1
InChI:   InChI=1/C20H21IN2O4/c1-13-9-15(21)7-8-17(13)22-19(25)18-10-16(24)11-23(18)20(26)27-12-14-5-3-2-4-6-14/h2-9,16,18,24H,10-12H2,1H3,(H,22,25)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.302 g/mol  logS: -4.79833  SlogP: 3.57652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109529  Sterimol/B1: 1.97708  Sterimol/B2: 4.97091  Sterimol/B3: 6.56919
  Sterimol/B4: 6.78805  Sterimol/L: 19.2891 
 
 Surface and Volume Properties
  Accessible surface: 689.062  Positive charged surface: 375.945  Negative charged surface: 313.117  Volume: 372.625
  Hydrophobic surface: 579.429  Hydrophilic surface: 109.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.