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PUBCHEM-ZINC02249875

 MMsINC code: MMs02884749
Type: Neutral
Formula: C25H20ClN5O2
SMILES:   Clc1ccccc1CNC(=O)c1c2nc3c(nc2n(c1N)-c1ccc(OC)cc1)cccc3
InChI:   InChI=1/C25H20ClN5O2/c1-33-17-12-10-16(11-13-17)31-23(27)21(25(32)28-14-15-6-2-3-7-18(15)26)22-24(31)30-20-9-5-4-8-19(20)29-22/h2-13H,14,27H2,1H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.921 g/mol  logS: -7.10111  SlogP: 5.0143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070241  Sterimol/B1: 2.37905  Sterimol/B2: 3.66974  Sterimol/B3: 4.96892
  Sterimol/B4: 11.0719  Sterimol/L: 18.8557 
 
 Surface and Volume Properties
  Accessible surface: 744.189  Positive charged surface: 427.009  Negative charged surface: 317.181  Volume: 415.25
  Hydrophobic surface: 610.448  Hydrophilic surface: 133.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.