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PUBCHEM-ZINC04818121

 MMsINC code: MMs03174588
Type: Neutral
Formula: C16H20N4
SMILES:   n1ccn(c1)CCCNCc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C16H20N4/c1-19-12-14(15-5-2-3-6-16(15)19)11-17-7-4-9-20-10-8-18-13-20/h2-3,5-6,8,10,12-13,17H,4,7,9,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.364 g/mol  logS: -1.80363  SlogP: 3.4467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068731  Sterimol/B1: 2.42266  Sterimol/B2: 2.96626  Sterimol/B3: 4.58387
  Sterimol/B4: 7.54663  Sterimol/L: 16.2826 
 
 Surface and Volume Properties
  Accessible surface: 557.326  Positive charged surface: 412.777  Negative charged surface: 139.799  Volume: 284.75
  Hydrophobic surface: 485.95  Hydrophilic surface: 71.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03174589
PUBCHEM-ZINC04818121