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PUBCHEM-ZINC05688828

 MMsINC code: MMs03349232
Type: Neutral
Formula: C18H22N4
SMILES:   n1c2c(c(NCCCN(C)C)c3c1cccc3)c(N)ccc2
InChI:   InChI=1/C18H22N4/c1-22(2)12-6-11-20-18-13-7-3-4-9-15(13)21-16-10-5-8-14(19)17(16)18/h3-5,7-10H,6,11-12,19H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.402 g/mol  logS: -3.4371  SlogP: 3.3338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572348  Sterimol/B1: 2.5385  Sterimol/B2: 3.85607  Sterimol/B3: 5.08632
  Sterimol/B4: 6.99772  Sterimol/L: 14.7058 
 
 Surface and Volume Properties
  Accessible surface: 547.547  Positive charged surface: 403.32  Negative charged surface: 137.029  Volume: 302.5
  Hydrophobic surface: 469.493  Hydrophilic surface: 78.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03349233
PUBCHEM-ZINC05688828