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PUBCHEM-ZINC00163639

 MMsINC code: MMs02636041
Type: Neutral
Formula: C18H20N4
SMILES:   n1c2c(cccc2)c(NCCN(C)C)cc1-c1ccncc1
InChI:   InChI=1/C18H20N4/c1-22(2)12-11-20-18-13-17(14-7-9-19-10-8-14)21-16-6-4-3-5-15(16)18/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)=96.0596 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: 0.0255418  Sterimol/B1: 2.32621  Sterimol/B2: 3.94205  Sterimol/B3: 5.05637
  Sterimol/B4: 8.43154  Sterimol/L: 15.0797 
 
 Surface and Volume Properties
  Accessible surface: 568.35  Positive charged surface: 418.629  Negative charged surface: 137.822  Volume: 301.125
  Hydrophobic surface: 517.691  Hydrophilic surface: 50.659
 
 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


MMs02636042
PUBCHEM-ZINC00163639