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PUBCHEM-ZINC06025775

 MMsINC code: MMs03500758
Type: Neutral
Formula: C20H19ClN4
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H19ClN4/c21-17-7-5-14(6-8-17)20-16(13-24-25-20)11-22-10-9-15-12-23-19-4-2-1-3-18(15)19/h1-8,12-13,22-23H,9-11H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.853 g/mol  logS: -4.81016  SlogP: 4.81007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376393  Sterimol/B1: 2.8146  Sterimol/B2: 3.31635  Sterimol/B3: 4.73802
  Sterimol/B4: 7.75438  Sterimol/L: 15.5461 
 
 Surface and Volume Properties
  Accessible surface: 605.228  Positive charged surface: 336.638  Negative charged surface: 263.871  Volume: 338.625
  Hydrophobic surface: 477.788  Hydrophilic surface: 127.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03500759
PUBCHEM-ZINC06025775