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CHEMBRIDGE-ZINC01110422

 MMsINC code: MMs00661691
Type: Neutral
Formula: C23H19ClN2O3
SMILES:   Clc1cc2c(N(CCc3ccccc3)C(=O)C2(O)CC(=O)c2cccnc2)cc1
InChI:   InChI=1/C23H19ClN2O3/c24-18-8-9-20-19(13-18)23(29,14-21(27)17-7-4-11-25-15-17)22(28)26(20)12-10-16-5-2-1-3-6-16/h1-9,11,13,15,29H,10,12,14H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.869 g/mol  logS: -4.68753  SlogP: 4.09637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524787  Sterimol/B1: 2.90584  Sterimol/B2: 3.29218  Sterimol/B3: 4.6467
  Sterimol/B4: 10.4543  Sterimol/L: 18.1344 
 
 Surface and Volume Properties
  Accessible surface: 658.311  Positive charged surface: 354.092  Negative charged surface: 304.22  Volume: 374.875
  Hydrophobic surface: 572.057  Hydrophilic surface: 86.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.