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IBS-ZINC04089072

 MMsINC code: MMs01879978
Type: Ionized
Formula: C22H20N3O3-
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H21N3O3/c26-21(10-9-14-12-23-18-7-3-1-5-16(14)18)25-20(22(27)28)11-15-13-24-19-8-4-2-6-17(15)19/h1-8,12-13,20,23-24H,9-11H2,(H,25,26)(H,27,28)/p-1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.42 g/mol  logS: -4.13986  SlogP: 2.05914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621469  Sterimol/B1: 2.4732  Sterimol/B2: 4.68025  Sterimol/B3: 5.29931
  Sterimol/B4: 6.19353  Sterimol/L: 19.7592 
 
 Surface and Volume Properties
  Accessible surface: 647.197  Positive charged surface: 368.685  Negative charged surface: 269.655  Volume: 360
  Hydrophobic surface: 460.128  Hydrophilic surface: 187.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01879977
IBS-ZINC04089072