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CHEMDIV-ZINC02724494

 MMsINC code: MMs00886973
Type: Neutral
Formula: C24H21ClN2O3
SMILES:   Clc1cc2c(NC(=O)CN(C(=O)C(Oc3ccccc3)C)C2c2ccccc2)cc1
InChI:   InChI=1/C24H21ClN2O3/c1-16(30-19-10-6-3-7-11-19)24(29)27-15-22(28)26-21-13-12-18(25)14-20(21)23(27)17-8-4-2-5-9-17/h2-14,16,23H,15H2,1H3,(H,26,28)/t16-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.896 g/mol  logS: -6.45007  SlogP: 4.7731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159686  Sterimol/B1: 2.65392  Sterimol/B2: 4.09564  Sterimol/B3: 5.07608
  Sterimol/B4: 8.68795  Sterimol/L: 16.155 
 
 Surface and Volume Properties
  Accessible surface: 664.743  Positive charged surface: 317.838  Negative charged surface: 346.905  Volume: 388.375
  Hydrophobic surface: 556.542  Hydrophilic surface: 108.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.