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PUBCHEM-ZINC01750100

 MMsINC code: MMs02819922
Type: Neutral
Formula: C25H31ClN2O3
SMILES:   Clc1ccccc1\C=C\C(=O)NNC(=O)COc1ccc(cc1)C(CC(C)(C)C)(C)C
InChI:   InChI=1/C25H31ClN2O3/c1-24(2,3)17-25(4,5)19-11-13-20(14-12-19)31-16-23(30)28-27-22(29)15-10-18-8-6-7-9-21(18)26/h6-15H,16-17H2,1-5H3,(H,27,29)(H,28,30)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=241.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.987 g/mol  logS: -8.98079  SlogP: 5.2934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143127  Sterimol/B1: 1.969  Sterimol/B2: 4.32179  Sterimol/B3: 5.41937
  Sterimol/B4: 5.85502  Sterimol/L: 25.2432 
 
 Surface and Volume Properties
  Accessible surface: 761.231  Positive charged surface: 415.596  Negative charged surface: 345.635  Volume: 431.875
  Hydrophobic surface: 565.959  Hydrophilic surface: 195.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.