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PUBCHEM-ZINC01006668

 MMsINC code: MMs02755510
Type: Neutral
Formula: C24H21ClN2O3
SMILES:   Clc1ccc(cc1NC(=O)\C=C\c1ccccc1)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C24H21ClN2O3/c1-2-30-20-12-10-19(11-13-20)26-24(29)18-9-14-21(25)22(16-18)27-23(28)15-8-17-6-4-3-5-7-17/h3-16H,2H2,1H3,(H,26,29)(H,27,28)/b15-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.896 g/mol  logS: -6.94256  SlogP: 5.6429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149823  Sterimol/B1: 2.42216  Sterimol/B2: 2.64294  Sterimol/B3: 3.47061
  Sterimol/B4: 10.2405  Sterimol/L: 22.4934 
 
 Surface and Volume Properties
  Accessible surface: 735.266  Positive charged surface: 386.164  Negative charged surface: 349.103  Volume: 397.5
  Hydrophobic surface: 628.484  Hydrophilic surface: 106.782
 
 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.