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PUBCHEM-ZINC00218019

 MMsINC code: MMs02641279
Type: Neutral
Formula: C18H20N4
SMILES:   n1c2c(cccc2)c(NCCN(C)C)cc1-c1cccnc1
InChI:   InChI=1/C18H20N4/c1-22(2)11-10-20-18-12-17(14-6-5-9-19-13-14)21-16-8-4-3-7-15(16)18/h3-9,12-13H,10-11H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.386 g/mol  logS: -2.80481  SlogP: 3.2703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249804  Sterimol/B1: 2.43801  Sterimol/B2: 3.83342  Sterimol/B3: 6.05246
  Sterimol/B4: 7.5568  Sterimol/L: 15.1714 
 
 Surface and Volume Properties
  Accessible surface: 571.396  Positive charged surface: 413  Negative charged surface: 145.918  Volume: 303.375
  Hydrophobic surface: 520.206  Hydrophilic surface: 51.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02641280
PUBCHEM-ZINC00218019