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PUBCHEM-ZINC05139311

 MMsINC code: MMs03211296
Type: Neutral
Formula: C16H22N4
SMILES:   n1ccccc1N(CCN(CC)CC)c1ncccc1
InChI:   InChI=1/C16H22N4/c1-3-19(4-2)13-14-20(15-9-5-7-11-17-15)16-10-6-8-12-18-16/h5-12H,3-4,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.38 g/mol  logS: -1.7947  SlogP: 2.9565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943316  Sterimol/B1: 2.36732  Sterimol/B2: 4.53642  Sterimol/B3: 4.89419
  Sterimol/B4: 7.15266  Sterimol/L: 12.8814 
 
 Surface and Volume Properties
  Accessible surface: 530.896  Positive charged surface: 390.357  Negative charged surface: 140.54  Volume: 290.25
  Hydrophobic surface: 463.732  Hydrophilic surface: 67.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03211297
PUBCHEM-ZINC05139311