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CHEMDIV-ZINC04920657

 MMsINC code: MMs00967626
Type: Neutral
Formula: C23H23ClN2O3
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)NCC2(CCCC2)c2ccccc2)cc1
InChI:   InChI=1/C23H23ClN2O3/c24-16-8-9-19-17(12-16)18(21(26-19)22(28)29)13-20(27)25-14-23(10-4-5-11-23)15-6-2-1-3-7-15/h1-3,6-9,12,26H,4-5,10-11,13-14H2,(H,25,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.901 g/mol  logS: -5.9003  SlogP: 4.69017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651129  Sterimol/B1: 2.53083  Sterimol/B2: 3.10045  Sterimol/B3: 4.79521
  Sterimol/B4: 9.26168  Sterimol/L: 16.3169 
 
 Surface and Volume Properties
  Accessible surface: 660.213  Positive charged surface: 370.104  Negative charged surface: 286.759  Volume: 385.375
  Hydrophobic surface: 528.427  Hydrophilic surface: 131.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00967627
CHEMDIV-ZINC04920657