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PUBCHEM-ZINC02981810

 MMsINC code: MMs02973497
Type: Neutral
Formula: C23H18ClN3O4
SMILES:   Clc1ccc(-n2cccc2\C=C\2/C(=O)N(c3ccc(OCC)cc3)C(=O)NC/2=O)cc1
InChI:   InChI=1/C23H18ClN3O4/c1-2-31-19-11-9-17(10-12-19)27-22(29)20(21(28)25-23(27)30)14-18-4-3-13-26(18)16-7-5-15(24)6-8-16/h3-14H,2H2,1H3,(H,25,28,30)/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.867 g/mol  logS: -5.95486  SlogP: 4.1958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840736  Sterimol/B1: 3.02004  Sterimol/B2: 5.32559  Sterimol/B3: 5.40037
  Sterimol/B4: 6.64094  Sterimol/L: 18.5739 
 
 Surface and Volume Properties
  Accessible surface: 676.772  Positive charged surface: 361.755  Negative charged surface: 315.017  Volume: 386
  Hydrophobic surface: 526.765  Hydrophilic surface: 150.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.