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ASINEX-ZINC00861974

 MMsINC code: MMs00197589
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9822 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: 0.0455207  Sterimol/B1: 3.42369  Sterimol/B2: 3.98316  Sterimol/B3: 5.79762
  Sterimol/B4: 7.80179  Sterimol/L: 18.439 
 
 Surface and Volume Properties
  Accessible surface: 684.767  Positive charged surface: 384.439  Negative charged surface: 300.328  Volume: 370.5
  Hydrophobic surface: 586.619  Hydrophilic surface: 98.148
 
 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.