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PUBCHEM-ZINC04467444

 MMsINC code: MMs03123134
Type: Neutral
Formula: C25H19ClN4O
SMILES:   Clc1nc2cc(OCC)ccc2cc1\C=N/c1ccccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H19ClN4O/c1-2-31-18-12-11-16-13-17(24(26)28-23(16)14-18)15-27-20-8-4-3-7-19(20)25-29-21-9-5-6-10-22(21)30-25/h3-15H,2H2,1H3,(H,29,30)/b27-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.907 g/mol  logS: -8.42666  SlogP: 6.5808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182069  Sterimol/B1: 3.74295  Sterimol/B2: 3.89996  Sterimol/B3: 5.96769
  Sterimol/B4: 8.74324  Sterimol/L: 16.3418 
 
 Surface and Volume Properties
  Accessible surface: 653.419  Positive charged surface: 378.094  Negative charged surface: 272.711  Volume: 394
  Hydrophobic surface: 553.807  Hydrophilic surface: 99.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.