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PUBCHEM-ZINC06025709

 MMsINC code: MMs03500710
Type: Neutral
Formula: C16H22N4
SMILES:   [nH]1ncc(CNCCN2CCCC2)c1-c1ccccc1
InChI:   InChI=1/C16H22N4/c1-2-6-14(7-3-1)16-15(13-18-19-16)12-17-8-11-20-9-4-5-10-20/h1-3,6-7,13,17H,4-5,8-12H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.38 g/mol  logS: -2.40687  SlogP: 2.5285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831832  Sterimol/B1: 2.54922  Sterimol/B2: 3.48541  Sterimol/B3: 3.95126
  Sterimol/B4: 8.67627  Sterimol/L: 14.2257 
 
 Surface and Volume Properties
  Accessible surface: 546.717  Positive charged surface: 407.775  Negative charged surface: 138.942  Volume: 286
  Hydrophobic surface: 467.645  Hydrophilic surface: 79.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03500711
PUBCHEM-ZINC06025709


MMs03500712
PUBCHEM-ZINC06025709