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PUBCHEM-ZINC02548428

 MMsINC code: MMs02899236
Type: Neutral
Formula: C18H28N4
SMILES:   n1c(nc2c(cccc2)c1NCCCCCC)CCN(C)C
InChI:   InChI=1/C18H28N4/c1-4-5-6-9-13-19-18-15-10-7-8-11-16(15)20-17(21-18)12-14-22(2)3/h7-8,10-11H,4-6,9,12-14H2,1-3H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.45 g/mol  logS: -4.08152  SlogP: 3.72607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349339  Sterimol/B1: 3.18213  Sterimol/B2: 3.29935  Sterimol/B3: 5.00454
  Sterimol/B4: 8.73941  Sterimol/L: 17.3282 
 
 Surface and Volume Properties
  Accessible surface: 640.326  Positive charged surface: 504.482  Negative charged surface: 130.435  Volume: 328.25
  Hydrophobic surface: 570.207  Hydrophilic surface: 70.119
 
 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


MMs02899237
PUBCHEM-ZINC02548428