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PUBCHEM-ZINC05988427

 MMsINC code: MMs03479380
Type: Neutral
Formula: C17H24N4
SMILES:   [nH]1ncc(CN2CCN(CC2)C)c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C17H24N4/c1-13-4-5-15(10-14(13)2)17-16(11-18-19-17)12-21-8-6-20(3)7-9-21/h4-5,10-11H,6-9,12H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.407 g/mol  logS: -3.08212  SlogP: 2.70734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206521  Sterimol/B1: 2.76657  Sterimol/B2: 3.28165  Sterimol/B3: 5.08903
  Sterimol/B4: 8.16909  Sterimol/L: 13.5045 
 
 Surface and Volume Properties
  Accessible surface: 545.689  Positive charged surface: 426.177  Negative charged surface: 119.512  Volume: 300.5
  Hydrophobic surface: 475.146  Hydrophilic surface: 70.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03479381
PUBCHEM-ZINC05988427