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CHEMBRIDGE-ZINC02867488

 MMsINC code: MMs00729767
Type: Neutral
Formula: C24H18ClN3O3
SMILES:   Clc1ccc2c(nc(cc2C(=O)Nc2cc3OCCOc3cc2)-c2ncccc2)c1C
InChI:   InChI=1/C24H18ClN3O3/c1-14-18(25)7-6-16-17(13-20(28-23(14)16)19-4-2-3-9-26-19)24(29)27-15-5-8-21-22(12-15)31-11-10-30-21/h2-9,12-13H,10-11H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.879 g/mol  logS: -6.19361  SlogP: 5.28212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167095  Sterimol/B1: 2.92531  Sterimol/B2: 3.102  Sterimol/B3: 4.66633
  Sterimol/B4: 9.57131  Sterimol/L: 18.5952 
 
 Surface and Volume Properties
  Accessible surface: 686.67  Positive charged surface: 413.791  Negative charged surface: 267.891  Volume: 386.75
  Hydrophobic surface: 605.429  Hydrophilic surface: 81.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.