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PUBCHEM-ZINC05569554

 MMsINC code: MMs03309662
Type: Neutral
Formula: C18H20N4
SMILES:   n1c2c(cccc2)c(NCCN(C)C)cc1-c1ncccc1
InChI:   InChI=1/C18H20N4/c1-22(2)12-11-20-17-13-18(16-9-5-6-10-19-16)21-15-8-4-3-7-14(15)17/h3-10,13H,11-12H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.386 g/mol  logS: -2.77361  SlogP: 3.2703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246421  Sterimol/B1: 2.32564  Sterimol/B2: 3.94401  Sterimol/B3: 4.65258
  Sterimol/B4: 8.83365  Sterimol/L: 15.2457 
 
 Surface and Volume Properties
  Accessible surface: 576.807  Positive charged surface: 417.022  Negative charged surface: 153.85  Volume: 301.5
  Hydrophobic surface: 526.805  Hydrophilic surface: 50.002
 
 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


MMs03309663
PUBCHEM-ZINC05569554