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PUBCHEM-ZINC06428244

 MMsINC code: MMs03726727
Type: Neutral
Formula: C25H22ClN3O3
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)NCc2ncccc2)c1C
InChI:   InChI=1/C25H22ClN3O3/c1-16-21(14-24(30)28-15-19-5-3-4-12-27-19)22-13-20(32-2)10-11-23(22)29(16)25(31)17-6-8-18(26)9-7-17/h3-13H,14-15H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.922 g/mol  logS: -5.69234  SlogP: 4.82049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548209  Sterimol/B1: 3.22065  Sterimol/B2: 3.92111  Sterimol/B3: 4.61256
  Sterimol/B4: 10.7714  Sterimol/L: 20.2499 
 
 Surface and Volume Properties
  Accessible surface: 749.334  Positive charged surface: 434.593  Negative charged surface: 311.982  Volume: 419.125
  Hydrophobic surface: 655.185  Hydrophilic surface: 94.149
 
 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.