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IBS-ZINC06658740

 MMsINC code: MMs01959529
Type: Neutral
Formula: C24H19ClN2O3
SMILES:   Clc1ccc(OCCN2c3c(cccc3)C(O)(c3c4c([nH]c3)cccc4)C2=O)cc1
InChI:   InChI=1/C24H19ClN2O3/c25-16-9-11-17(12-10-16)30-14-13-27-22-8-4-2-6-19(22)24(29,23(27)28)20-15-26-21-7-3-1-5-18(20)21/h1-12,15,26,29H,13-14H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.88 g/mol  logS: -6.03765  SlogP: 4.7943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246567  Sterimol/B1: 2.71979  Sterimol/B2: 4.79672  Sterimol/B3: 6.13016
  Sterimol/B4: 6.62953  Sterimol/L: 15.0357 
 
 Surface and Volume Properties
  Accessible surface: 610.888  Positive charged surface: 324.201  Negative charged surface: 285.622  Volume: 382.5
  Hydrophobic surface: 506.103  Hydrophilic surface: 104.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.