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PUBCHEM-ZINC02548131

 MMsINC code: MMs02899060
Type: Neutral
Formula: C16H24N4
SMILES:   n1cnc2c(cccc2)c1NCCCCN(CC)CC
InChI:   InChI=1/C16H24N4/c1-3-20(4-2)12-8-7-11-17-16-14-9-5-6-10-15(14)18-13-19-16/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.396 g/mol  logS: -3.19799  SlogP: 3.1637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367867  Sterimol/B1: 2.88445  Sterimol/B2: 3.25846  Sterimol/B3: 4.30671
  Sterimol/B4: 6.14042  Sterimol/L: 17.4694 
 
 Surface and Volume Properties
  Accessible surface: 567.292  Positive charged surface: 422.752  Negative charged surface: 139.773  Volume: 294.25
  Hydrophobic surface: 441.535  Hydrophilic surface: 125.757
 
 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


MMs02899061
PUBCHEM-ZINC02548131