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PUBCHEM-ZINC05679922

 MMsINC code: MMs03345407
Type: Neutral
Formula: C14H20N4
SMILES:   n1c(nc2c(cccc2)c1N(C)C)CCN(C)C
InChI:   InChI=1/C14H20N4/c1-17(2)10-9-13-15-12-8-6-5-7-11(12)14(16-13)18(3)4/h5-8H,9-10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.342 g/mol  logS: -2.13783  SlogP: 1.79987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957104  Sterimol/B1: 2.68934  Sterimol/B2: 4.28414  Sterimol/B3: 4.30965
  Sterimol/B4: 6.26011  Sterimol/L: 14.2538 
 
 Surface and Volume Properties
  Accessible surface: 507.483  Positive charged surface: 422.158  Negative charged surface: 81.482  Volume: 262
  Hydrophobic surface: 482.239  Hydrophilic surface: 25.244
 
 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


MMs03345408
PUBCHEM-ZINC05679922